2-methyl-N-[3-(trifluoromethyl)phenyl]oxirane-2-carboxamide

• ChemBase ID: 41348
• Molecular Formular: C11H10F3NO2
• Molecular Mass: 245.1978096
• Monoisotopic Mass: 245.06636323
• SMILES: C1(OC1)(C(=O)Nc1cc(ccc1)C(F)(F)F)C
• Canonical SMILES: O=C(C1(C)CO1)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H10F3NO2/c1-10(6-17-10)9(16)15-8-4-2-3-7(5-8)11(12,13)14/h2-5H,6H2,1H3,(H,15,16)
• InChIKey: KBAIZDIRTZZBAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[3-(trifluoromethyl)phenyl]oxirane-2-carboxamide
• IUPAC Traditional name: 2-methyl-N-[3-(trifluoromethyl)phenyl]oxirane-2-carboxamide
• Synonyms: 2-Methyl-N-[3-(trifluoromethyl)phenyl]oxirane-2-carboxamide 97%; 2-Methyl-N-[3-(trifluoromethyl)phenyl]-2-oxiranecarboxamide

Database IDs

• MDL Number: MFCD00232083
• PubChem SID: 162046111
• PubChem CID: 2775658

CALCULATED PROPERTIES

• Acid pKa: 12.499786
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3878803
• LogD (pH = 7.4): 2.387877
• Log P: 2.3878803
• Molar Refractivity: 55.8377 cm^3
• Polarizability: 20.11526 Å^3
• Polar Surface Area: 41.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 66 °C; 62-66°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%