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

• ChemBase ID: 38041
• Molecular Formular: C14H10F4N2O2S
• Molecular Mass: 346.3000128
• Monoisotopic Mass: 346.03991145
• SMILES: c1(nc(C(F)(F)F)cc(n1)c1ccc(cc1)F)SC(C(=O)O)C
• Canonical SMILES: OC(=O)C(Sc1nc(cc(n1)c1ccc(cc1)F)C(F)(F)F)C
• InChI: InChI=1S/C14H10F4N2O2S/c1-7(12(21)22)23-13-19-10(6-11(20-13)14(16,17)18)8-2-4-9(15)5-3-8/h2-7H,1H3,(H,21,22)
• InChIKey: FJSPJFPEEQZYCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03320155
• PubChem SID: 161001348
• PubChem CID: 17368631

CALCULATED PROPERTIES

• Acid pKa: 3.5872052
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6232057
• LogD (pH = 7.4): 1.1839129
• Log P: 4.5316286
• Molar Refractivity: 76.7356 cm^3
• Polarizability: 29.496037 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false