5-[4-(trifluoromethyl)phenyl]oxolane-2-carboxamide

• ChemBase ID: 239008
• Molecular Formular: C12H12F3NO2
• Molecular Mass: 259.2243896
• Monoisotopic Mass: 259.08201329
• SMILES: C(c1ccc(C2OC(C(=O)N)CC2)cc1)(F)(F)F
• Canonical SMILES: NC(=O)C1CCC(O1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C12H12F3NO2/c13-12(14,15)8-3-1-7(2-4-8)9-5-6-10(18-9)11(16)17/h1-4,9-10H,5-6H2,(H2,16,17)
• InChIKey: FZJWJDHETGJHNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(trifluoromethyl)phenyl]oxolane-2-carboxamide
• IUPAC Traditional name: 5-[4-(trifluoromethyl)phenyl]oxolane-2-carboxamide
• Synonyms: 5-[4-(trifluoromethyl)phenyl]oxolane-2-carboxamide

Database IDs

• MDL Number: MFCD22392038
• PubChem SID: 164294918
• PubChem CID: 71756306

CALCULATED PROPERTIES

• Acid pKa: 13.786091
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0754325
• LogD (pH = 7.4): 2.0754328
• Log P: 2.0754325
• Molar Refractivity: 58.4621 cm^3
• Polarizability: 21.918959 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.727

Product Information

• Purity: 95%