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

• ChemBase ID: 803812
• Molecular Formular: C6H6F3N3
• Molecular Mass: 177.1271496
• Monoisotopic Mass: 177.05138187
• SMILES: C(N)c1nc(ccn1)C(F)(F)F
• Canonical SMILES: NCc1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C6H6F3N3/c7-6(8,9)4-1-2-11-5(3-10)12-4/h1-2H,3,10H2
• InChIKey: OCSRVUPTMKFXGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(trifluoromethyl)pyrimidin-2-yl]methanamine
• IUPAC Traditional name: [4-(trifluoromethyl)pyrimidin-2-yl]methanamine
• Synonyms: [4-(TRIFLUOROMETHYL)PYRIMIDIN-2-YL]METHANAMINE

Database IDs

• CAS Number: 944902-50-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2425382
• LogD (pH = 7.4): 0.4415462
• Log P: 0.9106665
• Molar Refractivity: 36.3081 cm^3
• Polarizability: 13.24251 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%