3-(5-fluoro-1-methyl-1H-1,3-benzodiazol-2-yl)phenol

• ChemBase ID: 270032
• Molecular Formular: C14H11FN2O
• Molecular Mass: 242.2483432
• Monoisotopic Mass: 242.0855412
• SMILES: c1(nc2c(n1C)ccc(c2)F)c1cc(O)ccc1
• Canonical SMILES: Fc1ccc2c(c1)nc(n2C)c1cccc(c1)O
• InChI: InChI=1S/C14H11FN2O/c1-17-13-6-5-10(15)8-12(13)16-14(17)9-3-2-4-11(18)7-9/h2-8,18H,1H3
• InChIKey: KTBPREWMDGNOEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-fluoro-1-methyl-1H-1,3-benzodiazol-2-yl)phenol
• IUPAC Traditional name: 3-(5-fluoro-1-methyl-1,3-benzodiazol-2-yl)phenol
• Synonyms: 3-(5-fluoro-1-methyl-1H-1,3-benzodiazol-2-yl)phenol

Database IDs

• MDL Number: MFCD12603594
• PubChem SID: 164325942
• PubChem CID: 50988994

CALCULATED PROPERTIES

• Acid pKa: 9.52259
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2363982
• LogD (pH = 7.4): 3.3422358
• Log P: 3.347087
• Molar Refractivity: 77.1641 cm^3
• Polarizability: 26.92686 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.379

Product Information

• Purity: 95%