4,6-dichloro-2-(trifluoromethyl)pyrimidin-5-amine

• ChemBase ID: 59298
• Molecular Formular: C5H2Cl2F3N3
• Molecular Mass: 231.9906896
• Monoisotopic Mass: 230.9577871
• SMILES: n1c(c(c(nc1C(F)(F)F)Cl)N)Cl
• Canonical SMILES: Nc1c(Cl)nc(nc1Cl)C(F)(F)F
• InChI: InChI=1S/C5H2Cl2F3N3/c6-2-1(11)3(7)13-4(12-2)5(8,9)10/h11H2
• InChIKey: SCCIDUDZOMNNFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-2-(trifluoromethyl)pyrimidin-5-amine
• IUPAC Traditional name: 4,6-dichloro-2-(trifluoromethyl)pyrimidin-5-amine
• Synonyms: 4,6-Dichloro-2-(trifluoromethyl)pyrimidin-5-amine

Database IDs

• MDL Number: MFCD08436613
• PubChem SID: 162064061
• PubChem CID: 244865

CALCULATED PROPERTIES

• Acid pKa: 18.429375
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5538945
• LogD (pH = 7.4): 2.5538945
• Log P: 2.5538945
• Molar Refractivity: 44.7895 cm^3
• Polarizability: 15.331428 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false