2-(4-fluorophenyl)-2H-1,2,3-benzotriazol-5-amine

• ChemBase ID: 13139
• Molecular Formular: C12H9FN4
• Molecular Mass: 228.2250632
• Monoisotopic Mass: 228.08112453
• SMILES: c1(cc2c(cc1)nn(n2)c1ccc(cc1)F)N
• Canonical SMILES: Fc1ccc(cc1)n1nc2c(n1)ccc(c2)N
• InChI: InChI=1S/C12H9FN4/c13-8-1-4-10(5-2-8)17-15-11-6-3-9(14)7-12(11)16-17/h1-7H,14H2
• InChIKey: YJHJTROQFRJDDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-2H-1,2,3-benzotriazol-5-amine
• IUPAC Traditional name: 2-(4-fluorophenyl)-1,2,3-benzotriazol-5-amine
• Synonyms: 2-(4-fluorophenyl)-2H-benzo[d][1,2,3]triazol-5-amine; 2-(4-Fluoro-phenyl)-2H-benzotriazol-5-ylamine

Database IDs

• MDL Number: MFCD02063074
• PubChem SID: 160976446
• PubChem CID: 721127

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3593051
• LogD (pH = 7.4): 2.359695
• Log P: 2.3597
• Molar Refractivity: 74.2906 cm^3
• Polarizability: 24.810127 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false