1-[(4-fluorophenyl)methyl]-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 312479
• Molecular Formular: C14H12FN3
• Molecular Mass: 241.2635832
• Monoisotopic Mass: 241.10152562
• SMILES: c1(n(c2c(n1)cccc2)Cc1ccc(F)cc1)N
• Canonical SMILES: Fc1ccc(cc1)Cn1c(N)nc2c1cccc2
• InChI: InChI=1S/C14H12FN3/c15-11-7-5-10(6-8-11)9-18-13-4-2-1-3-12(13)17-14(18)16/h1-8H,9H2,(H2,16,17)
• InChIKey: XEARVXVLEKCISU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-1,3-benzodiazol-2-amine
• Synonyms: 1-(4-fluorobenzyl)-1H-benzimidazol-2-amine

Database IDs

• CAS Number: 83783-69-1
• MDL Number: MFCD00667027

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8180172
• LogD (pH = 7.4): 2.6374254
• Log P: 3.2056792
• Molar Refractivity: 68.8679 cm^3
• Polarizability: 26.782427 Å^3
• Polar Surface Area: 43.84 Å^2