2-(4-fluorophenyl)-1-methyl-1H-1,3-benzodiazole

• ChemBase ID: 137968
• Molecular Formular: C14H11FN2
• Molecular Mass: 226.2489432
• Monoisotopic Mass: 226.09062658
• SMILES: Cn1c2ccccc2nc1c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C14H11FN2/c1-17-13-5-3-2-4-12(13)16-14(17)10-6-8-11(15)9-7-10/h2-9H,1H3
• InChIKey: NIOPLOPPKJTSGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-1-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(4-fluorophenyl)-1-methyl-1,3-benzodiazole
• Synonyms: 2-(4-Fluorophenyl)-1-methylbenzimidazole; 2-(4-氟苯基)-1-甲基苯并咪唑

Database IDs

• CAS Number: 724-59-4
• MDL Number: MFCD00009741
• PubChem SID: 162232227
• PubChem CID: 614526

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.522917
• LogD (pH = 7.4): 3.6487622
• Log P: 3.6506522
• Molar Refractivity: 75.1832 cm^3
• Polarizability: 26.350977 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C14H11FN2