N-[(3-fluorophenyl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)aniline

• ChemBase ID: 857017
• Molecular Formular: C14H12FN5
• Molecular Mass: 269.2769832
• Monoisotopic Mass: 269.10767363
• SMILES: n1(nnnc1)c1ccc(NCc2cc(F)ccc2)cc1
• Canonical SMILES: Fc1cccc(c1)CNc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C14H12FN5/c15-12-3-1-2-11(8-12)9-16-13-4-6-14(7-5-13)20-10-17-18-19-20/h1-8,10,16H,9H2
• InChIKey: PMFMWQXBJWQBBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-fluorophenyl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)aniline
• IUPAC Traditional name: N-[(3-fluorophenyl)methyl]-4-(1,2,3,4-tetrazol-1-yl)aniline
• Synonyms: (3-fluorobenzyl)[4-(1H-tetrazol-1-yl)phenyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.291652
• LogD (pH = 7.4): 2.3498285
• Log P: 2.3506234
• Molar Refractivity: 78.0157 cm^3
• Polarizability: 27.882284 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.05
• LOG S: -3.77
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 4