2-(oxolan-2-yl)-3-{[3-(trifluoromethyl)phenyl]carbamoyl}propanoic acid

• ChemBase ID: 14154
• Molecular Formular: C15H16F3NO4
• Molecular Mass: 331.2870496
• Monoisotopic Mass: 331.10314266
• SMILES: C1(C(CC(=O)Nc2cc(ccc2)C(F)(F)F)C(=O)O)CCCO1
• Canonical SMILES: O=C(CC(C1CCCO1)C(=O)O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H16F3NO4/c16-15(17,18)9-3-1-4-10(7-9)19-13(20)8-11(14(21)22)12-5-2-6-23-12/h1,3-4,7,11-12H,2,5-6,8H2,(H,19,20)(H,21,22)
• InChIKey: WGAHLUJFRZDFHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxolan-2-yl)-3-{[3-(trifluoromethyl)phenyl]carbamoyl}propanoic acid
• IUPAC Traditional name: 2-(oxolan-2-yl)-3-{[3-(trifluoromethyl)phenyl]carbamoyl}propanoic acid
• Synonyms: 2-(Tetrahydro-furan-2-yl)-N-(3-trifluoromethyl-phenyl)-succinamic acid

Database IDs

• MDL Number: MFCD01933030
• PubChem SID: 160977461
• PubChem CID: 651092

CALCULATED PROPERTIES

• Acid pKa: 4.1710677
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9384688
• LogD (pH = 7.4): -0.76835907
• Log P: 2.2845736
• Molar Refractivity: 76.0996 cm^3
• Polarizability: 28.054068 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false