ethyl 1-acetyl-4,4-difluorocyclohexane-1-carboxylate

C11H16F2O3 — CID 166454728

IUPACethyl 1-acetyl-4,4-difluorocyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C(C)=O)CCC(F)(F)CC1
InChIInChI=1S/C11H16F2O3/c1-3-16-9(15)10(8(2)14)4-6-11(12,13)7-5-10/h3-7H2,1-2H3
InChIKeyPBOCKLHDKFFLOP-UHFFFAOYSA-N
MW234.24 g/mol
LogP2.33
Rot. Bonds3

About ethyl 1-acetyl-4,4-difluorocyclohexane-1-carboxylate

ethyl 1-acetyl-4,4-difluorocyclohexane-1-carboxylate (PubChem CID 166454728) has the molecular formula C11H16F2O3 and a molecular weight of 234.24 g/mol. Its IUPAC name is ethyl 1-acetyl-4,4-difluorocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-acetyl-4,4-difluorocyclohexane-1-carboxylate
PubChem CID166454728
Molecular FormulaC11H16F2O3
Molecular Weight234.24 g/mol
Exact Mass234.11
IUPAC Nameethyl 1-acetyl-4,4-difluorocyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C(C)=O)CCC(F)(F)CC1
InChIInChI=1S/C11H16F2O3/c1-3-16-9(15)10(8(2)14)4-6-11(12,13)7-5-10/h3-7H2,1-2H3
InChIKeyPBOCKLHDKFFLOP-UHFFFAOYSA-N
XLogP2.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.24
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 1-acetyl-4,4-difluorocyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 3-cyclohexyl-3-oxopropanoate
CID 266327
Cyclohexanecarboxylic acid, 1-methyl-2-oxo-, ethyl ester
CID 227357
1-(2-Methoxyethyl)-2-oxocyclohexanecarboxylic acid, ethyl ester
CID 317559
Ethyl 1-fluoro-2-oxocyclohexanecarboxylate
CID 10921276
Ethyl 2-oxo-1-(3-oxobutyl)cyclohexane-1-carboxylate
CID 301504
Ethyl 5-ethyl-2-oxocyclohexane-1-carboxylate
CID 14163365
Ethyl 1-acetyl-4-oxocyclohexane-1-carboxylate
CID 12522245
Ethyl 5-tert-butyl-2-oxocyclohexane-1-carboxylate
CID 13184322
Ethyl 6-oxospiro[2.5]octane-5-carboxylate
CID 24209564
Ethyl 5,5-difluoro-2-oxocyclohexane-1-carboxylate
CID 53362434
Methyl 2-oxo-5-(trifluoromethyl)cyclohexane-1-carboxylate
CID 118992808
Ethyl 5,5-difluoro-2-oxocycloheptane-1-carboxylate
CID 139466798

Frequently Asked Questions

What is the IUPAC name of ethyl 1-acetyl-4,4-difluorocyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-acetyl-4,4-difluorocyclohexane-1-carboxylate (CID 166454728) is ethyl 1-acetyl-4,4-difluorocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-acetyl-4,4-difluorocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-acetyl-4,4-difluorocyclohexane-1-carboxylate is CCOC(=O)C1(C(C)=O)CCC(F)(F)CC1.
What is the InChIKey of ethyl 1-acetyl-4,4-difluorocyclohexane-1-carboxylate?
The InChIKey is PBOCKLHDKFFLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2O3/c1-3-16-9(15)10(8(2)14)4-6-11(12,13)7-5-10/h3-7H2,1-2H3.
What are the key properties of ethyl 1-acetyl-4,4-difluorocyclohexane-1-carboxylate?
ethyl 1-acetyl-4,4-difluorocyclohexane-1-carboxylate has a molecular weight of 234.24 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-acetyl-4,4-difluorocyclohexane-1-carboxylate is sourced from PubChem (CID 166454728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).