N-(cyclohex-3-en-1-yl)-2,2,2-trifluoroacetamide

• ChemBase ID: 283059
• Molecular Formular: C8H10F3NO
• Molecular Mass: 193.1663096
• Monoisotopic Mass: 193.07144861
• SMILES: C(C(=O)NC1CC=CCC1)(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)NC1CCC=CC1
• InChI: InChI=1S/C8H10F3NO/c9-8(10,11)7(13)12-6-4-2-1-3-5-6/h1-2,6H,3-5H2,(H,12,13)
• InChIKey: BRUZPHLIKWLQMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclohex-3-en-1-yl)-2,2,2-trifluoroacetamide
• IUPAC Traditional name: N-(cyclohex-3-en-1-yl)-2,2,2-trifluoroacetamide
• Synonyms: N-(cyclohex-3-en-1-yl)-2,2,2-trifluoroacetamide

Database IDs

• MDL Number: MFCD14582968
• PubChem SID: 180668590
• PubChem CID: 11084723

CALCULATED PROPERTIES

• Acid pKa: 5.9680705
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6523838
• LogD (pH = 7.4): 0.92634976
• Log P: 1.7630652
• Molar Refractivity: 42.5036 cm^3
• Polarizability: 15.182687 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60°C
• Hydrophobicity(logP): 1.578

Product Information

• Purity: 95%