ethyl 2-(4-bromo-2-fluorophenyl)-2-oxoacetate

C10H8BrFO3 — CID 24722240

IUPACethyl 2-(4-bromo-2-fluorophenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(Br)cc1F
InChIInChI=1S/C10H8BrFO3/c1-2-15-10(14)9(13)7-4-3-6(11)5-8(7)12/h3-5H,2H2,1H3
InChIKeyBLKGEPVEYOTFQN-UHFFFAOYSA-N
MW275.07 g/mol
LogP2.33
Rot. Bonds3

About ethyl 2-(4-bromo-2-fluorophenyl)-2-oxoacetate

ethyl 2-(4-bromo-2-fluorophenyl)-2-oxoacetate (PubChem CID 24722240) has the molecular formula C10H8BrFO3 and a molecular weight of 275.07 g/mol. Its IUPAC name is ethyl 2-(4-bromo-2-fluorophenyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(4-bromo-2-fluorophenyl)-2-oxoacetate
PubChem CID24722240
Molecular FormulaC10H8BrFO3
Molecular Weight275.07 g/mol
Exact Mass273.96
IUPAC Nameethyl 2-(4-bromo-2-fluorophenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(Br)cc1F
InChIInChI=1S/C10H8BrFO3/c1-2-15-10(14)9(13)7-4-3-6(11)5-8(7)12/h3-5H,2H2,1H3
InChIKeyBLKGEPVEYOTFQN-UHFFFAOYSA-N
XLogP2.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.07
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(2,4-difluorophenyl)-2-oxoacetate
CID 24722254
ethyl 2-(4-bromo-2-fluoro-3-methylphenyl)-2-oxoacetate
CID 117466629
1-bromo-4-chloro-2-fluorobenzene;ethyl 2-(4-chloro-2-fluorophenyl)-2-oxoacetate;ethyl 3,3-dichloro-2-(4-chloro-2-fluorophenyl)prop-2-enoate
CID 158904024
ethyl 5-bromo-2-fluorobenzoate
CID 21113016
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387935
ethyl 2-(2-fluoro-4-hydroxy-5-methylphenyl)-2-oxoacetate
CID 117324826
ethyl (Z)-3-(5-bromo-2-fluorophenyl)-2-methylpent-2-enoate
CID 143834753
ethyl 2-(4-fluoronaphthalen-1-yl)-2-oxoacetate
CID 22475340
ethyl 2-(4,5-difluoro-2-formylphenyl)-2-oxoacetate
CID 117356921
ethyl 2-(2-fluoro-5-methoxy-4-methylphenyl)-2-oxoacetate
CID 117352671
1-(4-bromo-2-fluorophenyl)-4,4-diethoxybutane-1,3-dione
CID 82967020
ethyl 3-(4-bromophenyl)-2,3-dioxopropanoate
CID 132514672

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromo-2-fluorophenyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(4-bromo-2-fluorophenyl)-2-oxoacetate (CID 24722240) is ethyl 2-(4-bromo-2-fluorophenyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(4-bromo-2-fluorophenyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(4-bromo-2-fluorophenyl)-2-oxoacetate is CCOC(=O)C(=O)c1ccc(Br)cc1F.
What is the InChIKey of ethyl 2-(4-bromo-2-fluorophenyl)-2-oxoacetate?
The InChIKey is BLKGEPVEYOTFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrFO3/c1-2-15-10(14)9(13)7-4-3-6(11)5-8(7)12/h3-5H,2H2,1H3.
What are the key properties of ethyl 2-(4-bromo-2-fluorophenyl)-2-oxoacetate?
ethyl 2-(4-bromo-2-fluorophenyl)-2-oxoacetate has a molecular weight of 275.07 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromo-2-fluorophenyl)-2-oxoacetate is sourced from PubChem (CID 24722240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).