ethyl 2,2-difluoro-2-(3-oxocyclohexen-1-yl)acetate

C10H12F2O3 — CID 101032471

IUPACethyl 2,2-difluoro-2-(3-oxocyclohexen-1-yl)acetate
SMILESCCOC(=O)C(F)(F)C1=CC(=O)CCC1
InChIInChI=1S/C10H12F2O3/c1-2-15-9(14)10(11,12)7-4-3-5-8(13)6-7/h6H,2-5H2,1H3
InChIKeyRFSVWYGGVOQHQF-UHFFFAOYSA-N
MW218.20 g/mol
LogP1.86
Rot. Bonds3

About ethyl 2,2-difluoro-2-(3-oxocyclohexen-1-yl)acetate

ethyl 2,2-difluoro-2-(3-oxocyclohexen-1-yl)acetate (PubChem CID 101032471) has the molecular formula C10H12F2O3 and a molecular weight of 218.20 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-(3-oxocyclohexen-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-(3-oxocyclohexen-1-yl)acetate
PubChem CID101032471
Molecular FormulaC10H12F2O3
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Nameethyl 2,2-difluoro-2-(3-oxocyclohexen-1-yl)acetate
SMILESCCOC(=O)C(F)(F)C1=CC(=O)CCC1
InChIInChI=1S/C10H12F2O3/c1-2-15-9(14)10(11,12)7-4-3-5-8(13)6-7/h6H,2-5H2,1H3
InChIKeyRFSVWYGGVOQHQF-UHFFFAOYSA-N
XLogP1.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Cyclohexene-1-acetic acid, 1-methylethyl ester
CID 175572
Ethyl (1'-cyclohexenyl)acetate
CID 138327
3-(3-Oxo-cyclopent-1-enyl)-propionic acid methyl ester
CID 11182843
Ethyl 5-oxocyclopent-1-ene-1-heptanoate
CID 15573491
Ethyl (s)-2,2-difluoro-4-(4-methyl-5-oxocyclohex-3-en-1-yl)pent-4-enoate
CID 168430115
Ethyl 2-(3-oxocyclohexen-1-yl)acetate
CID 12372536
Ethyl 2-(3-oxocyclopenten-1-yl)acetate
CID 14612268
Methyl 3-(cyclohexen-1-yl)-3,3-difluoropropanoate
CID 13551206
2,2,2-Trifluoroethyl 2-methyl-3-oxocyclohexene-1-carboxylate
CID 162410667
Ethyl 3-(3-oxocyclopenten-1-yl)propanoate
CID 14175309
Ethyl 4-(3-oxocyclopenten-1-yl)butanoate
CID 86175856
6-Oxo-1-cyclohexeneacetic acid ethyl ester
CID 11579228

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-(3-oxocyclohexen-1-yl)acetate?
The IUPAC name of ethyl 2,2-difluoro-2-(3-oxocyclohexen-1-yl)acetate (CID 101032471) is ethyl 2,2-difluoro-2-(3-oxocyclohexen-1-yl)acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-(3-oxocyclohexen-1-yl)acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-(3-oxocyclohexen-1-yl)acetate is CCOC(=O)C(F)(F)C1=CC(=O)CCC1.
What is the InChIKey of ethyl 2,2-difluoro-2-(3-oxocyclohexen-1-yl)acetate?
The InChIKey is RFSVWYGGVOQHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2O3/c1-2-15-9(14)10(11,12)7-4-3-5-8(13)6-7/h6H,2-5H2,1H3.
What are the key properties of ethyl 2,2-difluoro-2-(3-oxocyclohexen-1-yl)acetate?
ethyl 2,2-difluoro-2-(3-oxocyclohexen-1-yl)acetate has a molecular weight of 218.20 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-(3-oxocyclohexen-1-yl)acetate is sourced from PubChem (CID 101032471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).