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

• ChemBase ID: 241941
• Molecular Formular: C8H7ClF3N3
• Molecular Mass: 237.6094896
• Monoisotopic Mass: 237.02805958
• SMILES: n1c([nH]c2c1cc(C(F)(F)F)cc2)N.Cl
• Canonical SMILES: Nc1[nH]c2c(n1)cc(cc2)C(F)(F)F.Cl
• InChI: InChI=1S/C8H6F3N3.ClH/c9-8(10,11)4-1-2-5-6(3-4)14-7(12)13-5;/h1-3H,(H3,12,13,14);1H
• InChIKey: PTJJIMFXQHLHNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)-1H-1,3-benzodiazol-2-amine hydrochloride
• IUPAC Traditional name: 5-(trifluoromethyl)-1H-1,3-benzodiazol-2-amine hydrochloride
• Synonyms: 5-(trifluoromethyl)-1H-1,3-benzodiazol-2-amine hydrochloride

Database IDs

• MDL Number: MFCD22565955
• PubChem SID: 164297851
• PubChem CID: 71756909

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: 234 - 236°C
• Hydrophobicity(logP): 2.29

Product Information

• Purity: 95%