3,5-Difluoroaniline
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Identification
- Generic Name
- 3,5-Difluoroaniline
- DrugBank Accession Number
- DB03238
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 129.1074
Monoisotopic: 129.039005575 - Chemical Formula
- C6H5F2N
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UEndolysin Not Available Enterobacteria phage T4 - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Aniline and substituted anilines
- Direct Parent
- Aniline and substituted anilines
- Alternative Parents
- Fluorobenzenes / Aryl fluorides / Primary amines / Organopnictogen compounds / Organofluorides / Hydrocarbon derivatives
- Substituents
- Amine / Aniline or substituted anilines / Aromatic homomonocyclic compound / Aryl fluoride / Aryl halide / Fluorobenzene / Halobenzene / Hydrocarbon derivative / Organic nitrogen compound / Organofluoride
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 93F28C8C0X
- CAS number
- Not Available
- InChI Key
- KQOIBXZRCYFZSO-UHFFFAOYSA-N
- InChI
- InChI=1S/C6H5F2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2
- IUPAC Name
- 3,5-difluoroaniline
- SMILES
- NC1=CC(F)=CC(F)=C1
References
- Synthesis Reference
Hiroshi Kobayashi, Masaaki Shimizu, Haruaki Ito, "Process for producing 3,5-difluoroaniline and derivative thereof." U.S. Patent US5510533, issued August, 1967.
US5510533- General References
- Not Available
- External Links
- PubChem Compound
- 96595
- PubChem Substance
- 46505574
- ChemSpider
- 87206
- ZINC
- ZINC000000164838
- PDBe Ligand
- 5AN
- PDB Entries
- 1lgx
Clinical Trials
- Clinical Trials
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Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 8.24 mg/mL ALOGPS logP 1.52 ALOGPS logP 1.43 Chemaxon logS -1.2 ALOGPS pKa (Strongest Basic) 2.05 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 26.02 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 31.19 m3·mol-1 Chemaxon Polarizability 10.5 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9862 Blood Brain Barrier + 0.9794 Caco-2 permeable + 0.8399 P-glycoprotein substrate Non-substrate 0.8892 P-glycoprotein inhibitor I Non-inhibitor 0.9488 P-glycoprotein inhibitor II Non-inhibitor 0.9815 Renal organic cation transporter Non-inhibitor 0.8779 CYP450 2C9 substrate Non-substrate 0.888 CYP450 2D6 substrate Non-substrate 0.8725 CYP450 3A4 substrate Non-substrate 0.7628 CYP450 1A2 substrate Inhibitor 0.7072 CYP450 2C9 inhibitor Non-inhibitor 0.7816 CYP450 2D6 inhibitor Non-inhibitor 0.8963 CYP450 2C19 inhibitor Non-inhibitor 0.745 CYP450 3A4 inhibitor Non-inhibitor 0.9286 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7688 Ames test Non AMES toxic 0.5205 Carcinogenicity Carcinogens 0.5579 Biodegradation Not ready biodegradable 0.9733 Rat acute toxicity 2.4571 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9642 hERG inhibition (predictor II) Non-inhibitor 0.8928
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-004i-3900000000-f37ff24ae99acd3432ab Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0900000000-6632fdd64ab890549fca Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0900000000-fd42c4cff1231ae299cb Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0900000000-17116aa7576f0f38cb24 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0900000000-343a46e548322c452218 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0900000000-18a8297a534d0057e36c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-9700000000-af59aa067cd84a66c47f Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 120.376434 predictedDeepCCS 1.0 (2019) [M+H]+ 124.2083 predictedDeepCCS 1.0 (2019) [M+Na]+ 133.21574 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsEndolysin
- Kind
- Protein
- Organism
- Enterobacteria phage T4
- Pharmacological action
- Unknown
- General Function
- Endolysin with lysozyme activity that degrades host peptidoglycans and participates with the holin and spanin proteins in the sequential events which lead to the programmed host cell lysis releasing the mature viral particles. Once the holin has permeabilized the host cell membrane, the endolysin can reach the periplasm and break down the peptidoglycan layer.
- Specific Function
- lysozyme activity
- Gene Name
- E
- Uniprot ID
- P00720
- Uniprot Name
- Endolysin
- Molecular Weight
- 18691.385 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52