ethyl 3-[4-bromo-3-(trifluoromethyl)phenyl]-2-fluoro-3-oxopropanoate

C12H9BrF4O3 — CID 19358354

IUPACethyl 3-[4-bromo-3-(trifluoromethyl)phenyl]-2-fluoro-3-oxopropanoate
SMILESCCOC(=O)C(F)C(=O)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C12H9BrF4O3/c1-2-20-11(19)9(14)10(18)6-3-4-8(13)7(5-6)12(15,16)17/h3-5,9H,2H2,1H3
InChIKeyBHARNCDCRSJBTN-UHFFFAOYSA-N
MW357.10 g/mol
LogP3.55
Rot. Bonds4

About ethyl 3-[4-bromo-3-(trifluoromethyl)phenyl]-2-fluoro-3-oxopropanoate

ethyl 3-[4-bromo-3-(trifluoromethyl)phenyl]-2-fluoro-3-oxopropanoate (PubChem CID 19358354) has the molecular formula C12H9BrF4O3 and a molecular weight of 357.10 g/mol. Its IUPAC name is ethyl 3-[4-bromo-3-(trifluoromethyl)phenyl]-2-fluoro-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[4-bromo-3-(trifluoromethyl)phenyl]-2-fluoro-3-oxopropanoate
PubChem CID19358354
Molecular FormulaC12H9BrF4O3
Molecular Weight357.10 g/mol
Exact Mass355.97
IUPAC Nameethyl 3-[4-bromo-3-(trifluoromethyl)phenyl]-2-fluoro-3-oxopropanoate
SMILESCCOC(=O)C(F)C(=O)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C12H9BrF4O3/c1-2-20-11(19)9(14)10(18)6-3-4-8(13)7(5-6)12(15,16)17/h3-5,9H,2H2,1H3
InChIKeyBHARNCDCRSJBTN-UHFFFAOYSA-N
XLogP3.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.10
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-[4-bromo-3-(trifluoromethyl)phenyl]-2-fluoro-3-oxopropanoate 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

1-[4-bromo-3-(trifluoromethyl)phenyl]-2,2-difluoroethanone
CID 130137126
ethyl 2-fluoro-3-(3-fluoro-4-methylphenyl)-3-oxopropanoate
CID 88642220
ethyl 2-[4-bromo-3-(trifluoromethyl)anilino]propanoate
CID 64853962
4-bromo-N-propyl-3-(trifluoromethyl)benzamide
CID 81425842
ethyl (2R)-2-fluoro-3-oxo-3-phenylpropanoate
CID 98056042
4-bromo-N-(2-ethoxyethyl)-3-(trifluoromethyl)benzamide
CID 81433232
4-bromo-N-(1-ethoxypropan-2-yl)-3-(trifluoromethyl)benzamide
CID 81448376
ethyl 2-fluoro-3-oxo-3-pyridin-4-ylpropanoate
CID 10330780
ethyl 2-bromo-3-[4-bromo-3-(difluoromethoxy)phenyl]-3-oxopropanoate
CID 87453452
1-[4-bromo-3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 114982493
N-[2-(2-amino-2-oxoethoxy)ethyl]-4-bromo-3-(trifluoromethyl)benzamide
CID 103819837
ethyl 4-(4-bromophenyl)sulfanyl-3-(trifluoromethyl)benzoate
CID 91877580

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-bromo-3-(trifluoromethyl)phenyl]-2-fluoro-3-oxopropanoate?
The IUPAC name of ethyl 3-[4-bromo-3-(trifluoromethyl)phenyl]-2-fluoro-3-oxopropanoate (CID 19358354) is ethyl 3-[4-bromo-3-(trifluoromethyl)phenyl]-2-fluoro-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[4-bromo-3-(trifluoromethyl)phenyl]-2-fluoro-3-oxopropanoate?
The canonical SMILES for ethyl 3-[4-bromo-3-(trifluoromethyl)phenyl]-2-fluoro-3-oxopropanoate is CCOC(=O)C(F)C(=O)c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of ethyl 3-[4-bromo-3-(trifluoromethyl)phenyl]-2-fluoro-3-oxopropanoate?
The InChIKey is BHARNCDCRSJBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF4O3/c1-2-20-11(19)9(14)10(18)6-3-4-8(13)7(5-6)12(15,16)17/h3-5,9H,2H2,1H3.
What are the key properties of ethyl 3-[4-bromo-3-(trifluoromethyl)phenyl]-2-fluoro-3-oxopropanoate?
ethyl 3-[4-bromo-3-(trifluoromethyl)phenyl]-2-fluoro-3-oxopropanoate has a molecular weight of 357.10 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-bromo-3-(trifluoromethyl)phenyl]-2-fluoro-3-oxopropanoate is sourced from PubChem (CID 19358354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).