N-[4-amino-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide

• ChemBase ID: 258259
• Molecular Formular: C12H13F3N2O2
• Molecular Mass: 274.2390296
• Monoisotopic Mass: 274.09291233
• SMILES: c1(C(F)(F)F)c(ccc(NC(=O)C2OCCC2)c1)N
• Canonical SMILES: O=C(C1CCCO1)Nc1ccc(c(c1)C(F)(F)F)N
• InChI: InChI=1S/C12H13F3N2O2/c13-12(14,15)8-6-7(3-4-9(8)16)17-11(18)10-2-1-5-19-10/h3-4,6,10H,1-2,5,16H2,(H,17,18)
• InChIKey: QUVGVGSOZQLFNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-amino-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
• IUPAC Traditional name: N-[4-amino-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
• Synonyms: N-[4-amino-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide

Database IDs

• MDL Number: MFCD09049112
• PubChem SID: 164314169
• PubChem CID: 16776666

CALCULATED PROPERTIES

• Acid pKa: 13.797599
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7033718
• LogD (pH = 7.4): 1.703509
• Log P: 1.7035109
• Molar Refractivity: 65.3348 cm^3
• Polarizability: 23.090376 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 1.559

Product Information

• Purity: 95%