ethyl 2-benzoyl-3,3,3-trifluoropropanoate

C12H11F3O3 — CID 15001700

IUPACethyl 2-benzoyl-3,3,3-trifluoropropanoate
SMILESCCOC(=O)C(C(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H11F3O3/c1-2-18-11(17)9(12(13,14)15)10(16)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
InChIKeyACIGNEBKPMVJMT-UHFFFAOYSA-N
MW260.21 g/mol
LogP2.61
Rot. Bonds4

About ethyl 2-benzoyl-3,3,3-trifluoropropanoate

ethyl 2-benzoyl-3,3,3-trifluoropropanoate (PubChem CID 15001700) has the molecular formula C12H11F3O3 and a molecular weight of 260.21 g/mol. Its IUPAC name is ethyl 2-benzoyl-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Nameethyl 2-benzoyl-3,3,3-trifluoropropanoate
PubChem CID15001700
Molecular FormulaC12H11F3O3
Molecular Weight260.21 g/mol
Exact Mass260.07
IUPAC Nameethyl 2-benzoyl-3,3,3-trifluoropropanoate
SMILESCCOC(=O)C(C(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H11F3O3/c1-2-18-11(17)9(12(13,14)15)10(16)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
InChIKeyACIGNEBKPMVJMT-UHFFFAOYSA-N
XLogP2.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 52.61
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 benzoylacetate
CID 7170
Ethyl alpha-benzylacetoacetate
CID 246929
Ethyl benzoylformate
CID 15349
Ethanone, 2-(acetyloxy)-1-phenyl-
CID 222851
5-Methoxy-4'-(trifluoromethyl)valerophenone
CID 527103
2,4-Dioxo-4-phenyl-butyric acid ethyl ester
CID 226503
Ethyl acetylphenylacetate
CID 95389
Ethyl 3-oxo-4-phenylbutanoate
CID 225855
Ethyl 3-(4-methylphenyl)-3-oxopropanoate
CID 292637
Ethyl 2-benzoylprop-2-enoate
CID 11106461
4-Benzoyldihydro-3H-furan-2-one
CID 229759
Methyl 3-(4-methylphenyl)-3-oxopropanoate
CID 291780

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzoyl-3,3,3-trifluoropropanoate?
The IUPAC name of ethyl 2-benzoyl-3,3,3-trifluoropropanoate (CID 15001700) is ethyl 2-benzoyl-3,3,3-trifluoropropanoate.
What is the SMILES notation for ethyl 2-benzoyl-3,3,3-trifluoropropanoate?
The canonical SMILES for ethyl 2-benzoyl-3,3,3-trifluoropropanoate is CCOC(=O)C(C(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl 2-benzoyl-3,3,3-trifluoropropanoate?
The InChIKey is ACIGNEBKPMVJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O3/c1-2-18-11(17)9(12(13,14)15)10(16)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3.
What are the key properties of ethyl 2-benzoyl-3,3,3-trifluoropropanoate?
ethyl 2-benzoyl-3,3,3-trifluoropropanoate has a molecular weight of 260.21 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzoyl-3,3,3-trifluoropropanoate is sourced from PubChem (CID 15001700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).