ethyl 2-fluoro-3-(3-fluoro-4-methylphenyl)-3-oxopropanoate

C12H12F2O3 — CID 88642220

IUPACethyl 2-fluoro-3-(3-fluoro-4-methylphenyl)-3-oxopropanoate
SMILESCCOC(=O)C(F)C(=O)c1ccc(C)c(F)c1
InChIInChI=1S/C12H12F2O3/c1-3-17-12(16)10(14)11(15)8-5-4-7(2)9(13)6-8/h4-6,10H,3H2,1-2H3
InChIKeyBNLGOKYXMLXIAG-UHFFFAOYSA-N
MW242.22 g/mol
LogP2.22
Rot. Bonds4

About ethyl 2-fluoro-3-(3-fluoro-4-methylphenyl)-3-oxopropanoate

ethyl 2-fluoro-3-(3-fluoro-4-methylphenyl)-3-oxopropanoate (PubChem CID 88642220) has the molecular formula C12H12F2O3 and a molecular weight of 242.22 g/mol. Its IUPAC name is ethyl 2-fluoro-3-(3-fluoro-4-methylphenyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-fluoro-3-(3-fluoro-4-methylphenyl)-3-oxopropanoate
PubChem CID88642220
Molecular FormulaC12H12F2O3
Molecular Weight242.22 g/mol
Exact Mass242.08
IUPAC Nameethyl 2-fluoro-3-(3-fluoro-4-methylphenyl)-3-oxopropanoate
SMILESCCOC(=O)C(F)C(=O)c1ccc(C)c(F)c1
InChIInChI=1S/C12H12F2O3/c1-3-17-12(16)10(14)11(15)8-5-4-7(2)9(13)6-8/h4-6,10H,3H2,1-2H3
InChIKeyBNLGOKYXMLXIAG-UHFFFAOYSA-N
XLogP2.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 52.22
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

1-(3-fluoro-4-methylphenyl)-2-propylpentan-1-one
CID 107129986
ethyl (2R)-2-fluoro-3-oxo-3-phenylpropanoate
CID 98056042
ethyl 3-[4-bromo-3-(trifluoromethyl)phenyl]-2-fluoro-3-oxopropanoate
CID 19358354
ethyl 2-fluoro-3-oxo-3-pyridin-4-ylpropanoate
CID 10330780
ethyl 2-(3-fluoro-4-methylphenyl)-2-hydroxyacetate
CID 63648295
3,3,3-trifluoro-1-(3-fluoro-4-methylphenyl)-2-(trifluoromethyl)propan-1-one
CID 107129942
ethyl 2-[(3-fluoro-4-methylbenzoyl)-methylamino]acetate
CID 55003691
ethyl 2-(4-fluoro-3-methylbenzoyl)pentanoate
CID 83049789
methyl 4-(3-fluoro-4-methylphenyl)-3-methyl-4-oxobutanoate
CID 63644493
4-amino-1-(3-fluoro-4-methylphenyl)pentan-1-one
CID 107129738
2-ethoxy-1-(3-fluoro-4-methylphenyl)-2-methylpropan-1-one
CID 107128425
ethyl 3-(3-fluoro-4-methylphenyl)-2-methylpropanoate
CID 70640795

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-3-(3-fluoro-4-methylphenyl)-3-oxopropanoate?
The IUPAC name of ethyl 2-fluoro-3-(3-fluoro-4-methylphenyl)-3-oxopropanoate (CID 88642220) is ethyl 2-fluoro-3-(3-fluoro-4-methylphenyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 2-fluoro-3-(3-fluoro-4-methylphenyl)-3-oxopropanoate?
The canonical SMILES for ethyl 2-fluoro-3-(3-fluoro-4-methylphenyl)-3-oxopropanoate is CCOC(=O)C(F)C(=O)c1ccc(C)c(F)c1.
What is the InChIKey of ethyl 2-fluoro-3-(3-fluoro-4-methylphenyl)-3-oxopropanoate?
The InChIKey is BNLGOKYXMLXIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O3/c1-3-17-12(16)10(14)11(15)8-5-4-7(2)9(13)6-8/h4-6,10H,3H2,1-2H3.
What are the key properties of ethyl 2-fluoro-3-(3-fluoro-4-methylphenyl)-3-oxopropanoate?
ethyl 2-fluoro-3-(3-fluoro-4-methylphenyl)-3-oxopropanoate has a molecular weight of 242.22 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-3-(3-fluoro-4-methylphenyl)-3-oxopropanoate is sourced from PubChem (CID 88642220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).