2-chloro-N-[4-(trifluoromethyl)cyclohexyl]acetamide

• ChemBase ID: 253998
• Molecular Formular: C9H13ClF3NO
• Molecular Mass: 243.6538296
• Monoisotopic Mass: 243.06377638
• SMILES: C(C1CCC(NC(=O)CCl)CC1)(F)(F)F
• Canonical SMILES: ClCC(=O)NC1CCC(CC1)C(F)(F)F
• InChI: InChI=1S/C9H13ClF3NO/c10-5-8(15)14-7-3-1-6(2-4-7)9(11,12)13/h6-7H,1-5H2,(H,14,15)
• InChIKey: WIZQYCAFBSSKJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(trifluoromethyl)cyclohexyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[4-(trifluoromethyl)cyclohexyl]acetamide
• Synonyms: 2-chloro-N-[4-(trifluoromethyl)cyclohexyl]acetamide

Database IDs

• MDL Number: MFCD12147737
• PubChem SID: 164309908
• PubChem CID: 43424770

CALCULATED PROPERTIES

• Acid pKa: 11.413969
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.094315
• LogD (pH = 7.4): 2.0942783
• 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

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): 1.494

Product Information

• Purity: 95%