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

• ChemBase ID: 114886
• Molecular Formular: C5H3ClF3N3
• Molecular Mass: 197.5456296
• Monoisotopic Mass: 196.99675945
• SMILES: c1(nc(cc(n1)Cl)N)C(F)(F)F
• Canonical SMILES: Nc1cc(Cl)nc(n1)C(F)(F)F
• InChI: InChI=1S/C5H3ClF3N3/c6-2-1-3(10)12-4(11-2)5(7,8)9/h1H,(H2,10,11,12)
• InChIKey: UQLPLJKPRIYXRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1480-66-6
• MDL Number: MFCD08436599
• PubChem SID: 162099700
• PubChem CID: 245271

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3226814
• LogD (pH = 7.4): 2.322682
• Log P: 2.322682
• Molar Refractivity: 39.2369 cm^3
• Polarizability: 13.24044 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.26576

Product Information

• Purity: 95%