[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methanamine

• ChemBase ID: 307504
• Molecular Formular: C7H8F3N3
• Molecular Mass: 191.1537296
• Monoisotopic Mass: 191.06703193
• SMILES: C(c1nc(nc(c1)C)CN)(F)(F)F
• Canonical SMILES: NCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C7H8F3N3/c1-4-2-5(7(8,9)10)13-6(3-11)12-4/h2H,3,11H2,1H3
• InChIKey: XUTNJYLLZGPDTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methanamine
• IUPAC Traditional name: [4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methanamine
• Synonyms: 1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methanamine

Database IDs

• CAS Number: 1196145-27-3
• MDL Number: MFCD09864354

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.049975
• LogD (pH = 7.4): 0.6363098
• Log P: 1.1113944
• Molar Refractivity: 40.8996 cm^3
• Polarizability: 14.953524 Å^3
• Polar Surface Area: 51.8 Å^2