NAV

3,5-Difluoroaniline

Identification

Generic Name
3,5-Difluoroaniline
DrugBank Accession Number
DB03238
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 129.1074
Monoisotopic: 129.039005575
Chemical Formula
C6H5F2N
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
ULysozymeNot AvailableEnterobacteria 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
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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
PubChem Compound
96595
PubChem Substance
46505574
ChemSpider
87206
ZINC
ZINC000000164838
PDBe Ligand
5AN
PDB Entries
1lgx

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility8.24 mg/mLALOGPS
logP1.52ALOGPS
logP1.43Chemaxon
logS-1.2ALOGPS
pKa (Strongest Basic)2.05Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area26.02 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity31.19 m3·mol-1Chemaxon
Polarizability10.5 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9862
Blood Brain Barrier+0.9794
Caco-2 permeable+0.8399
P-glycoprotein substrateNon-substrate0.8892
P-glycoprotein inhibitor INon-inhibitor0.9488
P-glycoprotein inhibitor IINon-inhibitor0.9815
Renal organic cation transporterNon-inhibitor0.8779
CYP450 2C9 substrateNon-substrate0.888
CYP450 2D6 substrateNon-substrate0.8725
CYP450 3A4 substrateNon-substrate0.7628
CYP450 1A2 substrateInhibitor0.7072
CYP450 2C9 inhibitorNon-inhibitor0.7816
CYP450 2D6 inhibitorNon-inhibitor0.8963
CYP450 2C19 inhibitorNon-inhibitor0.745
CYP450 3A4 inhibitorNon-inhibitor0.9286
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7688
Ames testNon AMES toxic0.5205
CarcinogenicityCarcinogens 0.5579
BiodegradationNot ready biodegradable0.9733
Rat acute toxicity2.4571 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9642
hERG inhibition (predictor II)Non-inhibitor0.8928
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-004i-3900000000-f37ff24ae99acd3432ab
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0900000000-6632fdd64ab890549fca
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-fd42c4cff1231ae299cb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0900000000-17116aa7576f0f38cb24
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-343a46e548322c452218
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-18a8297a534d0057e36c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-9700000000-af59aa067cd84a66c47f
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-120.376434
predicted
DeepCCS 1.0 (2019)
[M+H]+124.2083
predicted
DeepCCS 1.0 (2019)
[M+Na]+133.21574
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Lysozyme
Kind
Protein
Organism
Enterobacteria phage T4
Pharmacological action
Unknown
General Function
Lysozyme activity
Specific 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 releasin...
Gene Name
E
Uniprot ID
P00720
Uniprot Name
Endolysin
Molecular Weight
18691.385 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52