ethyl 3-(3-bromophenyl)-2-fluoro-3-oxopropanoate

C11H10BrFO3 — CID 15893220

IUPACethyl 3-(3-bromophenyl)-2-fluoro-3-oxopropanoate
SMILESCCOC(=O)C(F)C(=O)c1cccc(Br)c1
InChIInChI=1S/C11H10BrFO3/c1-2-16-11(15)9(13)10(14)7-4-3-5-8(12)6-7/h3-6,9H,2H2,1H3
InChIKeyQOKSRULDRUTYLP-UHFFFAOYSA-N
MW289.10 g/mol
LogP2.53
Rot. Bonds4

About ethyl 3-(3-bromophenyl)-2-fluoro-3-oxopropanoate

ethyl 3-(3-bromophenyl)-2-fluoro-3-oxopropanoate (PubChem CID 15893220) has the molecular formula C11H10BrFO3 and a molecular weight of 289.10 g/mol. Its IUPAC name is ethyl 3-(3-bromophenyl)-2-fluoro-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(3-bromophenyl)-2-fluoro-3-oxopropanoate
PubChem CID15893220
Molecular FormulaC11H10BrFO3
Molecular Weight289.10 g/mol
Exact Mass287.98
IUPAC Nameethyl 3-(3-bromophenyl)-2-fluoro-3-oxopropanoate
SMILESCCOC(=O)C(F)C(=O)c1cccc(Br)c1
InChIInChI=1S/C11H10BrFO3/c1-2-16-11(15)9(13)10(14)7-4-3-5-8(12)6-7/h3-6,9H,2H2,1H3
InChIKeyQOKSRULDRUTYLP-UHFFFAOYSA-N
XLogP2.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.10
LogP ≤ 52.53
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 3-(4-bromophenyl)-3-oxopropanoate
CID 2757149
Ethyl 3-(4-Fluorophenyl)-3-Oxopropanoate
CID 2758844
Ethyl 2-(4-bromophenyl)-2-oxoacetate
CID 10729811
Benzenepropanoic acid, 3-bromo-3-oxo-, ethyl ester
CID 179368
Methyl 4-fluorobenzoylacetate
CID 579425
Ethyl 2,2-difluoro-3-oxo-3-phenylpropanoate
CID 4164642
Ethyl 2-fluoro-3-oxo-3-phenylpropanoate
CID 12646284
Ethyl 3-bromo-4-fluorobenzoate
CID 24770261
Methyl 4-(4-bromophenyl)-4-oxobutanoate
CID 838865
Propionic acid, 2-benzoyl-, ethyl ester
CID 139166
2-(4-Bromophenyl)-2-oxoethyl acetate
CID 343879

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-bromophenyl)-2-fluoro-3-oxopropanoate?
The IUPAC name of ethyl 3-(3-bromophenyl)-2-fluoro-3-oxopropanoate (CID 15893220) is ethyl 3-(3-bromophenyl)-2-fluoro-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(3-bromophenyl)-2-fluoro-3-oxopropanoate?
The canonical SMILES for ethyl 3-(3-bromophenyl)-2-fluoro-3-oxopropanoate is CCOC(=O)C(F)C(=O)c1cccc(Br)c1.
What is the InChIKey of ethyl 3-(3-bromophenyl)-2-fluoro-3-oxopropanoate?
The InChIKey is QOKSRULDRUTYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFO3/c1-2-16-11(15)9(13)10(14)7-4-3-5-8(12)6-7/h3-6,9H,2H2,1H3.
What are the key properties of ethyl 3-(3-bromophenyl)-2-fluoro-3-oxopropanoate?
ethyl 3-(3-bromophenyl)-2-fluoro-3-oxopropanoate has a molecular weight of 289.10 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-bromophenyl)-2-fluoro-3-oxopropanoate is sourced from PubChem (CID 15893220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).