3-{[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}propanoic acid

• ChemBase ID: 38051
• Molecular Formular: C14H10F4N2O2S
• Molecular Mass: 346.3000128
• Monoisotopic Mass: 346.03991145
• SMILES: C(c1nc(nc(c1)c1ccc(cc1)F)SCCC(=O)O)(F)(F)F
• Canonical SMILES: OC(=O)CCSc1nc(cc(n1)c1ccc(cc1)F)C(F)(F)F
• InChI: InChI=1S/C14H10F4N2O2S/c15-9-3-1-8(2-4-9)10-7-11(14(16,17)18)20-13(19-10)23-6-5-12(21)22/h1-4,7H,5-6H2,(H,21,22)
• InChIKey: DHRILOMJJCJGHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}propanoic acid
• IUPAC Traditional name: 3-{[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}propanoic acid
• Synonyms: 3-{[4-(4-Fluorophenyl)-6-(trifluoromethyl)-pyrimidin-2-yl]thio}propanoic acid

Database IDs

• MDL Number: MFCD03320169
• PubChem SID: 161001358
• PubChem CID: 19619645

CALCULATED PROPERTIES

• Acid pKa: 3.732864
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.63963
• LogD (pH = 7.4): 1.1151795
• Log P: 4.407433
• Molar Refractivity: 76.8427 cm^3
• Polarizability: 29.494009 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false