ethyl 4-oxo-3-(trifluoroacetyl)cyclohexane-1-carboxylate

• ChemBase ID: 236513
• Molecular Formular: C11H13F3O4
• Molecular Mass: 266.2137296
• Monoisotopic Mass: 266.07659356
• SMILES: C1(C(=O)C(F)(F)F)CC(C(=O)OCC)CCC1=O
• Canonical SMILES: CCOC(=O)C1CCC(=O)C(C1)C(=O)C(F)(F)F
• InChI: InChI=1S/C11H13F3O4/c1-2-18-10(17)6-3-4-8(15)7(5-6)9(16)11(12,13)14/h6-7H,2-5H2,1H3
• InChIKey: GRCQBCQNPYZWLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-oxo-3-(trifluoroacetyl)cyclohexane-1-carboxylate
• IUPAC Traditional name: ethyl 4-oxo-3-(trifluoroacetyl)cyclohexane-1-carboxylate
• Synonyms: ethyl 4-oxo-3-(2,2,2-trifluoroacetyl)cyclohexane-1-carboxylate

Database IDs

• MDL Number: MFCD22375222
• PubChem SID: 164292423
• PubChem CID: 71755727

CALCULATED PROPERTIES

• Acid pKa: 7.5016055
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4060028
• LogD (pH = 7.4): 2.1598084
• Log P: 2.4102738
• Molar Refractivity: 54.858 cm^3
• Polarizability: 20.831465 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.459

Product Information

• Purity: 95%