4-chloro-2-(pyridin-3-yl)-6-(trifluoromethyl)pyrimidine

• ChemBase ID: 271773
• Molecular Formular: C10H5ClF3N3
• Molecular Mass: 259.6150096
• Monoisotopic Mass: 259.01240952
• SMILES: c1(nc(cc(n1)C(F)(F)F)Cl)c1cnccc1
• Canonical SMILES: Clc1nc(nc(c1)C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C10H5ClF3N3/c11-8-4-7(10(12,13)14)16-9(17-8)6-2-1-3-15-5-6/h1-5H
• InChIKey: JHVGKOOKRVOCKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(pyridin-3-yl)-6-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 4-chloro-2-(pyridin-3-yl)-6-(trifluoromethyl)pyrimidine
• Synonyms: 4-chloro-2-(pyridin-3-yl)-6-(trifluoromethyl)pyrimidine

Database IDs

• MDL Number: MFCD00140057
• PubChem SID: 164327683
• PubChem CID: 1485990

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2790453
• LogD (pH = 7.4): 3.2872145
• Log P: 3.28732
• Molar Refractivity: 67.4443 cm^3
• Polarizability: 21.090376 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 2.043

Product Information

• Purity: 95%