ethyl 2-[3-(2,2-difluoroethyl)phenyl]-2-oxoacetate

C12H12F2O3 — CID 117357101

IUPACethyl 2-[3-(2,2-difluoroethyl)phenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cccc(CC(F)F)c1
InChIInChI=1S/C12H12F2O3/c1-2-17-12(16)11(15)9-5-3-4-8(6-9)7-10(13)14/h3-6,10H,2,7H2,1H3
InChIKeyHZNKYSUQCAXNIK-UHFFFAOYSA-N
MW242.22 g/mol
LogP2.24
Rot. Bonds5

About ethyl 2-[3-(2,2-difluoroethyl)phenyl]-2-oxoacetate

ethyl 2-[3-(2,2-difluoroethyl)phenyl]-2-oxoacetate (PubChem CID 117357101) has the molecular formula C12H12F2O3 and a molecular weight of 242.22 g/mol. Its IUPAC name is ethyl 2-[3-(2,2-difluoroethyl)phenyl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[3-(2,2-difluoroethyl)phenyl]-2-oxoacetate
PubChem CID117357101
Molecular FormulaC12H12F2O3
Molecular Weight242.22 g/mol
Exact Mass242.08
IUPAC Nameethyl 2-[3-(2,2-difluoroethyl)phenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cccc(CC(F)F)c1
InChIInChI=1S/C12H12F2O3/c1-2-17-12(16)11(15)9-5-3-4-8(6-9)7-10(13)14/h3-6,10H,2,7H2,1H3
InChIKeyHZNKYSUQCAXNIK-UHFFFAOYSA-N
XLogP2.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[3-(methoxymethyl)phenyl]-2-oxoacetate
CID 117317819
ethyl 2-[3-(1-fluoroethyl)phenyl]-2-oxoacetate
CID 117321599
ethyl 2-[3-(2-hydroxy-2-methylpropyl)phenyl]-2-oxoacetate
CID 117108883
ethyl 2-oxo-2-(3-phenylphenyl)acetate
CID 42639767
3-amino-1-[3-(2,2-difluoroethyl)phenyl]propan-1-one
CID 117303825
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl 2-[3-(carbamoylamino)phenyl]-2-oxoacetate
CID 117344331
ethyl 2-[4-(difluoromethyl)-3-fluorophenyl]-2-oxoacetate
CID 91658512
ethyl 2-(3-fluoro-4-phenylmethoxyphenyl)-2-oxoacetate
CID 117486957
ethyl 2-[4-(2-hydroxypropyl)phenyl]-2-oxoacetate
CID 117344546
ethyl 2-(4-methyl-3-phenylmethoxyphenyl)-2-oxoacetate
CID 117480834
3-(2-fluoropropyl)benzoic acid
CID 84658380

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(2,2-difluoroethyl)phenyl]-2-oxoacetate?
The IUPAC name of ethyl 2-[3-(2,2-difluoroethyl)phenyl]-2-oxoacetate (CID 117357101) is ethyl 2-[3-(2,2-difluoroethyl)phenyl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[3-(2,2-difluoroethyl)phenyl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[3-(2,2-difluoroethyl)phenyl]-2-oxoacetate is CCOC(=O)C(=O)c1cccc(CC(F)F)c1.
What is the InChIKey of ethyl 2-[3-(2,2-difluoroethyl)phenyl]-2-oxoacetate?
The InChIKey is HZNKYSUQCAXNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O3/c1-2-17-12(16)11(15)9-5-3-4-8(6-9)7-10(13)14/h3-6,10H,2,7H2,1H3.
What are the key properties of ethyl 2-[3-(2,2-difluoroethyl)phenyl]-2-oxoacetate?
ethyl 2-[3-(2,2-difluoroethyl)phenyl]-2-oxoacetate has a molecular weight of 242.22 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(2,2-difluoroethyl)phenyl]-2-oxoacetate is sourced from PubChem (CID 117357101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).