[5-(trifluoromethyl)pyrimidin-2-yl]methanamine

• ChemBase ID: 803644
• Molecular Formular: C6H6F3N3
• Molecular Mass: 177.1271496
• Monoisotopic Mass: 177.05138187
• SMILES: C(N)c1ncc(cn1)C(F)(F)F
• Canonical SMILES: NCc1ncc(cn1)C(F)(F)F
• InChI: InChI=1S/C6H6F3N3/c7-6(8,9)4-2-11-5(1-10)12-3-4/h2-3H,1,10H2
• InChIKey: OIGKBZPONVENGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(trifluoromethyl)pyrimidin-2-yl]methanamine
• IUPAC Traditional name: [5-(trifluoromethyl)pyrimidin-2-yl]methanamine
• Synonyms: (5-(TRIFLUOROMETHYL)PYRIMIDIN-2-YL)METHANAMINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6454666
• LogD (pH = 7.4): 0.04283296
• Log P: 0.5235534
• Molar Refractivity: 36.6801 cm^3
• Polarizability: 13.240298 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%