{1-[(2-fluorophenyl)methyl]-1H-1,3-benzodiazol-2-yl}methanol

• ChemBase ID: 257972
• Molecular Formular: C15H13FN2O
• Molecular Mass: 256.2749232
• Monoisotopic Mass: 256.10119127
• SMILES: n1(c(nc2c1cccc2)CO)Cc1c(F)cccc1
• Canonical SMILES: OCc1nc2c(n1Cc1ccccc1F)cccc2
• InChI: InChI=1S/C15H13FN2O/c16-12-6-2-1-5-11(12)9-18-14-8-4-3-7-13(14)17-15(18)10-19/h1-8,19H,9-10H2
• InChIKey: AQUZVNQMUGYVCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(2-fluorophenyl)methyl]-1H-1,3-benzodiazol-2-yl}methanol
• IUPAC Traditional name: {1-[(2-fluorophenyl)methyl]-1,3-benzodiazol-2-yl}methanol
• Synonyms: [1-(2-fluorobenzyl)-1H-benzimidazol-2-yl]methanol

Database IDs

• CAS Number: 309938-27-0
• MDL Number: MFCD01630004
• PubChem SID: 164313882
• PubChem CID: 761911

CALCULATED PROPERTIES

• Acid pKa: 13.969512
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6098506
• LogD (pH = 7.4): 2.655554
• Log P: 2.6561718
• Molar Refractivity: 70.8371 cm^3
• Polarizability: 28.105783 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.454

Product Information

• Purity: 95%