ethyl 2-benzoyl-2,3,3,3-tetrafluoropropanoate

C12H10F4O3 — CID 15698185

IUPACethyl 2-benzoyl-2,3,3,3-tetrafluoropropanoate
SMILESCCOC(=O)C(F)(C(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H10F4O3/c1-2-19-10(18)11(13,12(14,15)16)9(17)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKeyAOLSMISUUGJAOS-UHFFFAOYSA-N
MW278.20 g/mol
LogP2.70
Rot. Bonds4

About ethyl 2-benzoyl-2,3,3,3-tetrafluoropropanoate

ethyl 2-benzoyl-2,3,3,3-tetrafluoropropanoate (PubChem CID 15698185) has the molecular formula C12H10F4O3 and a molecular weight of 278.20 g/mol. Its IUPAC name is ethyl 2-benzoyl-2,3,3,3-tetrafluoropropanoate.

Molecular Properties

Compound Nameethyl 2-benzoyl-2,3,3,3-tetrafluoropropanoate
PubChem CID15698185
Molecular FormulaC12H10F4O3
Molecular Weight278.20 g/mol
Exact Mass278.06
IUPAC Nameethyl 2-benzoyl-2,3,3,3-tetrafluoropropanoate
SMILESCCOC(=O)C(F)(C(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H10F4O3/c1-2-19-10(18)11(13,12(14,15)16)9(17)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKeyAOLSMISUUGJAOS-UHFFFAOYSA-N
XLogP2.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.20
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-benzoyl-2,3,3,3-tetrafluoropropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2,2-dimethoxy-3-oxo-3-phenylpropanoate
CID 15048899
ethyl (2S)-2-bromo-2-methyl-3-oxo-3-phenylpropanoate
CID 101364316
ethyl (2S)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoate
CID 131869499
ethyl 2-fluoro-2-methyl-4-oxo-4-phenylbutanoate
CID 175710484
1,1,1,2,2,3,3,4,4,4-decafluorobutane;ethyl benzoate
CID 175158553
diethyl (E)-4,4-difluoro-2-phenylpent-2-enedioate
CID 162408755
ethyl 2,2,3-trimethyl-4-oxo-4-phenylbutanoate
CID 101353023
ethyl 2,2-difluoro-5-oxo-4,5-diphenylpentanoate
CID 164684537
1-phenyl-2,2-bis(trifluoromethyl)butan-1-one
CID 71529526
2-benzoyl-2-fluorobutanoic acid
CID 57285727
ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 156904560
ethyl (2S)-2-amino-2-benzyl-3,3,3-trifluoropropanoate
CID 56840522

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzoyl-2,3,3,3-tetrafluoropropanoate?
The IUPAC name of ethyl 2-benzoyl-2,3,3,3-tetrafluoropropanoate (CID 15698185) is ethyl 2-benzoyl-2,3,3,3-tetrafluoropropanoate.
What is the SMILES notation for ethyl 2-benzoyl-2,3,3,3-tetrafluoropropanoate?
The canonical SMILES for ethyl 2-benzoyl-2,3,3,3-tetrafluoropropanoate is CCOC(=O)C(F)(C(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl 2-benzoyl-2,3,3,3-tetrafluoropropanoate?
The InChIKey is AOLSMISUUGJAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F4O3/c1-2-19-10(18)11(13,12(14,15)16)9(17)8-6-4-3-5-7-8/h3-7H,2H2,1H3.
What are the key properties of ethyl 2-benzoyl-2,3,3,3-tetrafluoropropanoate?
ethyl 2-benzoyl-2,3,3,3-tetrafluoropropanoate has a molecular weight of 278.20 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzoyl-2,3,3,3-tetrafluoropropanoate is sourced from PubChem (CID 15698185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).