2-chloro-N-[3-(trifluoromethyl)cyclohexyl]acetamide

• ChemBase ID: 253964
• Molecular Formular: C9H13ClF3NO
• Molecular Mass: 243.6538296
• Monoisotopic Mass: 243.06377638
• SMILES: C(C1CC(NC(=O)CCl)CCC1)(F)(F)F
• Canonical SMILES: ClCC(=O)NC1CCCC(C1)C(F)(F)F
• InChI: InChI=1S/C9H13ClF3NO/c10-5-8(15)14-7-3-1-2-6(4-7)9(11,12)13/h6-7H,1-5H2,(H,14,15)
• InChIKey: YPZAICAWEBJFND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[3-(trifluoromethyl)cyclohexyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[3-(trifluoromethyl)cyclohexyl]acetamide
• Synonyms: 2-chloro-N-[3-(trifluoromethyl)cyclohexyl]acetamide

Database IDs

• MDL Number: MFCD12147733
• PubChem SID: 164309874
• PubChem CID: 13488559

CALCULATED PROPERTIES

• Acid pKa: 11.413372
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.094315
• LogD (pH = 7.4): 2.094278
• Log P: 2.0943155
• Molar Refractivity: 50.5365 cm^3
• Polarizability: 19.182188 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.494

Product Information

• Purity: 95%