2-chloro-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine

• ChemBase ID: 59077
• Molecular Formular: C11H7ClF3N3
• Molecular Mass: 273.6415896
• Monoisotopic Mass: 273.02805958
• SMILES: c1cnc(nc1Nc1cccc(c1)C(F)(F)F)Cl
• Canonical SMILES: Clc1nccc(n1)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H7ClF3N3/c12-10-16-5-4-9(18-10)17-8-3-1-2-7(6-8)11(13,14)15/h1-6H,(H,16,17,18)
• InChIKey: GDUOQVTYODIQLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
• IUPAC Traditional name: 2-chloro-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
• Synonyms: 2-Chloro-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine

Database IDs

• MDL Number: MFCD11505045
• PubChem SID: 162063840
• PubChem CID: 51063931

CALCULATED PROPERTIES

• Acid pKa: 15.477489
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8704247
• LogD (pH = 7.4): 3.8705163
• Log P: 3.8705175
• Molar Refractivity: 62.9943 cm^3
• Polarizability: 22.498854 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false