Metabolite 2,4- difluorobenzaldehyde (M5 dolutegravir)
- Name
- 2,4- difluorobenzaldehyde (M5 dolutegravir)
- Description
- Not Available
- Structure
Structure for 2,4- difluorobenzaldehyde (M5 dolutegravir)
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 144.1187
Monoisotopic: 144.038671224 - Chemical Formula
- C7H6F2O
- InChI Key
- NIJZBWHOHNWJBX-UHFFFAOYSA-N
- InChI
- InChI=1S/C7H6F2O/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2
- IUPAC Name
- (2,4-difluorophenyl)methanol
- SMILES
- OCC1=CC=C(F)C=C1F
- Reactions
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-004i-3900000000-6c0ef03eba938ba08069 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004j-0900000000-503ee44ed50f0fd2d913 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-006x-0900000000-b016c272bf86daf5f7d2 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-9200000000-c63808442d4363629eef Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0900000000-59c8b129c0d5233be0e5 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-9000000000-b8082a233309e765b6a3 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-6900000000-8657cdf40b702bc8f5f7 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]- 127.007126 predictedDeepCCS 1.0 (2019) [M+H]+ 130.43596 predictedDeepCCS 1.0 (2019) [M+Na]+ 139.40605 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 82950
- ZINC
- ZINC000000409278
- PDBe Ligand
- 24B
- Predicted Properties
Property Value Source Water Solubility 2.54 mg/mL ALOGPS logP 1.27 ALOGPS logP 1.49 Chemaxon logS -1.8 ALOGPS pKa (Strongest Acidic) 14.49 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 20.23 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 33.31 m3·mol-1 Chemaxon Polarizability 12.1 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