1-chloroethyl 4,4-difluoro-3-oxobutanoate

C6H7ClF2O3 — CID 141320670

IUPAC1-chloroethyl 4,4-difluoro-3-oxobutanoate
SMILESCC(Cl)OC(=O)CC(=O)C(F)F
InChIInChI=1S/C6H7ClF2O3/c1-3(7)12-5(11)2-4(10)6(8)9/h3,6H,2H2,1H3
InChIKeyXZXLOZGFAMFUCL-UHFFFAOYSA-N
MW200.57 g/mol
LogP1.34
Rot. Bonds4

About 1-chloroethyl 4,4-difluoro-3-oxobutanoate

1-chloroethyl 4,4-difluoro-3-oxobutanoate (PubChem CID 141320670) has the molecular formula C6H7ClF2O3 and a molecular weight of 200.57 g/mol. Its IUPAC name is 1-chloroethyl 4,4-difluoro-3-oxobutanoate.

Molecular Properties

Compound Name1-chloroethyl 4,4-difluoro-3-oxobutanoate
PubChem CID141320670
Molecular FormulaC6H7ClF2O3
Molecular Weight200.57 g/mol
Exact Mass200.01
IUPAC Name1-chloroethyl 4,4-difluoro-3-oxobutanoate
SMILESCC(Cl)OC(=O)CC(=O)C(F)F
InChIInChI=1S/C6H7ClF2O3/c1-3(7)12-5(11)2-4(10)6(8)9/h3,6H,2H2,1H3
InChIKeyXZXLOZGFAMFUCL-UHFFFAOYSA-N
XLogP1.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.57
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4,4,4-trifluoroacetoacetate
CID 67793
Ethyl 2-chloro-4,4,4-trifluoro-3-oxobutanoate
CID 2737165
Butanoic acid, 3-oxo-, 2-chloroethyl ester
CID 108605
Ethyl 4-chloro-4,4-difluoro-3-oxobutanoate
CID 11672874
Methyl 2-chloro-4,4-difluoro-3-oxobutanoate
CID 13280809
2,2,2-Trifluoroethyl 3-oxobutanoate
CID 10583612
Ethyl 4-chloro-4-fluoro-3-oxobutanoate
CID 86163250
Ethyl 2-chloro-4,4-difluoro-3-oxobutanoate
CID 19391743
Ethyl 2,2,4-trifluoro-3-oxobutanoate
CID 19786400
Butanoic acid, 2-chloro-4,4,4-trifluoro-3-oxo-, methyl ester
CID 10976601
a-Chloracetessigester
CID 20032047
Ethyl 4-chloro-2,4,4-trifluoro-3-oxobutanoate
CID 14639388

Frequently Asked Questions

What is the IUPAC name of 1-chloroethyl 4,4-difluoro-3-oxobutanoate?
The IUPAC name of 1-chloroethyl 4,4-difluoro-3-oxobutanoate (CID 141320670) is 1-chloroethyl 4,4-difluoro-3-oxobutanoate.
What is the SMILES notation for 1-chloroethyl 4,4-difluoro-3-oxobutanoate?
The canonical SMILES for 1-chloroethyl 4,4-difluoro-3-oxobutanoate is CC(Cl)OC(=O)CC(=O)C(F)F.
What is the InChIKey of 1-chloroethyl 4,4-difluoro-3-oxobutanoate?
The InChIKey is XZXLOZGFAMFUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClF2O3/c1-3(7)12-5(11)2-4(10)6(8)9/h3,6H,2H2,1H3.
What are the key properties of 1-chloroethyl 4,4-difluoro-3-oxobutanoate?
1-chloroethyl 4,4-difluoro-3-oxobutanoate has a molecular weight of 200.57 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroethyl 4,4-difluoro-3-oxobutanoate is sourced from PubChem (CID 141320670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).