[1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methanamine

• ChemBase ID: 33109
• Molecular Formular: C10H10F3N3
• Molecular Mass: 229.2017096
• Monoisotopic Mass: 229.082682
• SMILES: n1c(n(c2c1cc(C(F)(F)F)cc2)C)CN
• Canonical SMILES: NCc1nc2c(n1C)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C10H10F3N3/c1-16-8-3-2-6(10(11,12)13)4-7(8)15-9(16)5-14/h2-4H,5,14H2,1H3
• InChIKey: IDMFQDHIVDCRQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methanamine
• IUPAC Traditional name: [1-methyl-5-(trifluoromethyl)-1,3-benzodiazol-2-yl]methanamine
• Synonyms: [1-Methyl-5-(trifluoromethyl)-1H-benzimidazol-2-yl]methylamine; 1-[1-methyl-5-(trifluoromethyl)-1H-benzimidazol-2-yl]methanamine

Database IDs

• CAS Number: 828241-99-2
• MDL Number: MFCD07374335
• PubChem SID: 160996416
• PubChem CID: 16640614

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.90010244
• LogD (pH = 7.4): 0.78851426
• Log P: 1.5599635
• Molar Refractivity: 53.6393 cm^3
• Polarizability: 20.79326 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%