ethyl 1-(2,2-difluoroethyl)-2-oxocyclohexane-1-carboxylate

C11H16F2O3 — CID 103574641

IUPACethyl 1-(2,2-difluoroethyl)-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1(CC(F)F)CCCCC1=O
InChIInChI=1S/C11H16F2O3/c1-2-16-10(15)11(7-9(12)13)6-4-3-5-8(11)14/h9H,2-7H2,1H3
InChIKeyJCRACOKJCKITDJ-UHFFFAOYSA-N
MW234.24 g/mol
LogP2.33
Rot. Bonds4

About ethyl 1-(2,2-difluoroethyl)-2-oxocyclohexane-1-carboxylate

ethyl 1-(2,2-difluoroethyl)-2-oxocyclohexane-1-carboxylate (PubChem CID 103574641) has the molecular formula C11H16F2O3 and a molecular weight of 234.24 g/mol. Its IUPAC name is ethyl 1-(2,2-difluoroethyl)-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,2-difluoroethyl)-2-oxocyclohexane-1-carboxylate
PubChem CID103574641
Molecular FormulaC11H16F2O3
Molecular Weight234.24 g/mol
Exact Mass234.11
IUPAC Nameethyl 1-(2,2-difluoroethyl)-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1(CC(F)F)CCCCC1=O
InChIInChI=1S/C11H16F2O3/c1-2-16-10(15)11(7-9(12)13)6-4-3-5-8(11)14/h9H,2-7H2,1H3
InChIKeyJCRACOKJCKITDJ-UHFFFAOYSA-N
XLogP2.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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'}

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Related Compounds

ethyl 1-ethyl-2-oxocyclododecane-1-carboxylate
CID 12013534
ethyl 1-ethyl-2-oxocycloheptane-1-carboxylate
CID 15074127
ethyl 1-[(E)-4-(1-ethoxycarbonyl-2-oxocycloheptyl)but-2-enyl]-2-oxocycloheptane-1-carboxylate
CID 11154373
ethyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
CID 11074660
ethyl 2-oxo-1-(2-oxoethyl)cyclooctane-1-carboxylate
CID 11459101
ethyl 1-(bromomethyl)-2-oxocyclododecane-1-carboxylate
CID 14667295
ethyl (1R)-1-(2,3-dihydroxypropyl)-2-oxocyclopentane-1-carboxylate
CID 170615998
ethyl 2-oxo-1-(3-oxopropyl)cyclohexane-1-carboxylate
CID 11107046
ethyl 2-oxo-1-[(E)-4-oxopent-2-enyl]cyclohexane-1-carboxylate
CID 101153657
diethyl 2-[2-(1-ethoxycarbonyl-2-oxocycloheptyl)ethyl]propanedioate
CID 100980818
ethyl 1-[(4-ethylphenyl)methyl]-2-oxocyclohexane-1-carboxylate
CID 103574804
2-[(1S)-1-ethoxycarbonyl-2-oxocyclopentyl]acetic acid
CID 3246182

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,2-difluoroethyl)-2-oxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-(2,2-difluoroethyl)-2-oxocyclohexane-1-carboxylate (CID 103574641) is ethyl 1-(2,2-difluoroethyl)-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-(2,2-difluoroethyl)-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-(2,2-difluoroethyl)-2-oxocyclohexane-1-carboxylate is CCOC(=O)C1(CC(F)F)CCCCC1=O.
What is the InChIKey of ethyl 1-(2,2-difluoroethyl)-2-oxocyclohexane-1-carboxylate?
The InChIKey is JCRACOKJCKITDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2O3/c1-2-16-10(15)11(7-9(12)13)6-4-3-5-8(11)14/h9H,2-7H2,1H3.
What are the key properties of ethyl 1-(2,2-difluoroethyl)-2-oxocyclohexane-1-carboxylate?
ethyl 1-(2,2-difluoroethyl)-2-oxocyclohexane-1-carboxylate has a molecular weight of 234.24 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,2-difluoroethyl)-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 103574641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).