N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyloxirane-2-carboxamide

• ChemBase ID: 286774
• Molecular Formular: C12H9F3N2O2
• Molecular Mass: 270.2072696
• Monoisotopic Mass: 270.0616122
• SMILES: O=C(C1(C)OC1)Nc1ccc(C#N)c(C(F)(F)F)c1
• Canonical SMILES: N#Cc1ccc(cc1C(F)(F)F)NC(=O)C1(C)CO1
• InChI: InChI=1S/C12H9F3N2O2/c1-11(6-19-11)10(18)17-8-3-2-7(5-16)9(4-8)12(13,14)15/h2-4H,6H2,1H3,(H,17,18)
• InChIKey: UQUQTWDUTIAAAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyloxirane-2-carboxamide
• IUPAC Traditional name: N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyloxirane-2-carboxamide
• Synonyms: N-(4-Cyano-3-(trifluoromethyl)phenyl)-2-methyloxirane-2-carboxamide

Database IDs

• CAS Number: 90357-51-0
• PubChem SID: 180672305
• PubChem CID: 10149314

CALCULATED PROPERTIES

• Acid pKa: 12.33305
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2439766
• LogD (pH = 7.4): 2.2439718
• Log P: 2.2439766
• Molar Refractivity: 61.5593 cm^3
• Polarizability: 21.988369 Å^3
• Polar Surface Area: 65.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%