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

• ChemBase ID: 30817
• Molecular Formular: C9H8F3N3
• Molecular Mass: 215.1751296
• Monoisotopic Mass: 215.06703193
• SMILES: c1(nc2c(n1C)ccc(c2)N)C(F)(F)F
• Canonical SMILES: Nc1ccc2c(c1)nc(n2C)C(F)(F)F
• InChI: InChI=1S/C9H8F3N3/c1-15-7-3-2-5(13)4-6(7)14-8(15)9(10,11)12/h2-4H,13H2,1H3
• InChIKey: JHAVOBMDLQGPNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-(trifluoromethyl)-1H-1,3-benzodiazol-5-amine
• IUPAC Traditional name: 1-methyl-2-(trifluoromethyl)-1,3-benzodiazol-5-amine
• Synonyms: 1-Methyl-2-trifluoromethyl-1H-benzoimidazol-5-ylamine; 1-methyl-2-(trifluoromethyl)-1H-benzo[d]imidazol-5-amine

Database IDs

• MDL Number: MFCD04598701
• PubChem SID: 160994124
• PubChem CID: 965376

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.88415
• LogD (pH = 7.4): 1.9093163
• Log P: 1.9096475
• Molar Refractivity: 50.0165 cm^3
• Polarizability: 18.630455 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false