5-(trifluoromethyl)-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 99743
• Molecular Formular: C8H6F3N3
• Molecular Mass: 201.1485496
• Monoisotopic Mass: 201.05138187
• SMILES: [nH]1c2ccc(cc2nc1N)C(F)(F)F
• Canonical SMILES: Nc1[nH]c2c(n1)cc(cc2)C(F)(F)F
• InChI: InChI=1S/C8H6F3N3/c9-8(10,11)4-1-2-5-6(3-4)14-7(12)13-5/h1-3H,(H3,12,13,14)
• InChIKey: CKIJAMRTNUPVAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)-1H-1,3-benzodiazol-2-amine; 6-(trifluoromethyl)-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: 5-(trifluoromethyl)-1H-1,3-benzodiazol-2-amine; 5-(trifluoromethyl)-3H-1,3-benzodiazol-2-amine
• Synonyms: 2-Amino-5-(trifluoromethyl)-1H-benzimidazole; 6-(trifluoromethyl)-1H-1,3-benzodiazol-2-amine; 5-TRIFLUOROMETHYL-1H-BENZOIMIDAZOL-2-YLAMINE

Database IDs

• CAS Number: 10057-46-2
• MDL Number: MFCD06659792
• PubChem SID: 162085993
• PubChem CID: 11644107

CALCULATED PROPERTIES

• Acid pKa: 12.476999
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.60463554
• LogD (pH = 7.4): 1.4217651
• Log P: 1.9926765
• Molar Refractivity: 45.1159 cm^3
• Polarizability: 16.887882 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 2.29

Product Information

• Purity: 95%; 98%