4-chloro-6-(trifluoromethyl)pyrimidin-2-amine

• ChemBase ID: 294184
• Molecular Formular: C5H3ClF3N3
• Molecular Mass: 197.5456296
• Monoisotopic Mass: 196.99675945
• SMILES: FC(c1cc(Cl)nc(N)n1)(F)F
• Canonical SMILES: Clc1nc(N)nc(c1)C(F)(F)F
• InChI: InChI=1S/C5H3ClF3N3/c6-3-1-2(5(7,8)9)11-4(10)12-3/h1H,(H2,10,11,12)
• InChIKey: ZLIUVGFJXHOHLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(trifluoromethyl)pyrimidin-2-amine
• IUPAC Traditional name: 4-chloro-6-(trifluoromethyl)pyrimidin-2-amine
• Synonyms: 2-Amino-4-chloro-6-(trifluoromethyl)pyrimidine

Database IDs

• CAS Number: 16097-60-2
• MDL Number: MFCD06656426
• PubChem SID: 180679715
• PubChem CID: 13086907

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9875141
• LogD (pH = 7.4): 1.9875162
• Log P: 1.9875162
• Molar Refractivity: 38.8365 cm^3
• Polarizability: 13.239928 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 15.728502

PROPERTIES

Product Information

• Purity: 95+%