ethyl 2-(3-bromo-2-chloro-6-fluorophenyl)-2-oxoacetate

C10H7BrClFO3 — CID 117494256

IUPACethyl 2-(3-bromo-2-chloro-6-fluorophenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c(F)ccc(Br)c1Cl
InChIInChI=1S/C10H7BrClFO3/c1-2-16-10(15)9(14)7-6(13)4-3-5(11)8(7)12/h3-4H,2H2,1H3
InChIKeyPKPIIQUEBPBOCW-UHFFFAOYSA-N
MW309.52 g/mol
LogP2.99
Rot. Bonds3

About ethyl 2-(3-bromo-2-chloro-6-fluorophenyl)-2-oxoacetate

ethyl 2-(3-bromo-2-chloro-6-fluorophenyl)-2-oxoacetate (PubChem CID 117494256) has the molecular formula C10H7BrClFO3 and a molecular weight of 309.52 g/mol. Its IUPAC name is ethyl 2-(3-bromo-2-chloro-6-fluorophenyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-2-chloro-6-fluorophenyl)-2-oxoacetate
PubChem CID117494256
Molecular FormulaC10H7BrClFO3
Molecular Weight309.52 g/mol
Exact Mass307.93
IUPAC Nameethyl 2-(3-bromo-2-chloro-6-fluorophenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c(F)ccc(Br)c1Cl
InChIInChI=1S/C10H7BrClFO3/c1-2-16-10(15)9(14)7-6(13)4-3-5(11)8(7)12/h3-4H,2H2,1H3
InChIKeyPKPIIQUEBPBOCW-UHFFFAOYSA-N
XLogP2.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.52
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(2-chloro-3,6-difluorophenyl)-2-oxoacetate
CID 117374756
ethyl 2-(2-bromo-6-fluorophenyl)-2-oxoacetate
CID 74889471
ethyl 6-bromo-2-chloro-3-fluorobenzoate
CID 129321242
ethyl 2-(6-bromo-3-ethoxy-2-fluorophenyl)-2-oxoacetate
CID 171368276
ethyl 2-(2-bromo-4-chloro-3,5,6-trifluorophenyl)-2-oxoacetate
CID 117108982
2-amino-1-(3-bromo-2-chloro-6-fluorophenyl)ethanone;hydrochloride
CID 122361063
ethyl 2-chloro-3,6-difluorobenzoate
CID 46311291
1-(3-bromo-2-chloro-6-fluorophenyl)-2-(methylamino)ethanone
CID 117450497
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 2-oxo-2-(2,4,6-trichlorophenyl)acetate
CID 105349729
ethyl 4-bromo-2,3-dichlorobenzoate
CID 163198210

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-2-chloro-6-fluorophenyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(3-bromo-2-chloro-6-fluorophenyl)-2-oxoacetate (CID 117494256) is ethyl 2-(3-bromo-2-chloro-6-fluorophenyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(3-bromo-2-chloro-6-fluorophenyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(3-bromo-2-chloro-6-fluorophenyl)-2-oxoacetate is CCOC(=O)C(=O)c1c(F)ccc(Br)c1Cl.
What is the InChIKey of ethyl 2-(3-bromo-2-chloro-6-fluorophenyl)-2-oxoacetate?
The InChIKey is PKPIIQUEBPBOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClFO3/c1-2-16-10(15)9(14)7-6(13)4-3-5(11)8(7)12/h3-4H,2H2,1H3.
What are the key properties of ethyl 2-(3-bromo-2-chloro-6-fluorophenyl)-2-oxoacetate?
ethyl 2-(3-bromo-2-chloro-6-fluorophenyl)-2-oxoacetate has a molecular weight of 309.52 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromo-2-chloro-6-fluorophenyl)-2-oxoacetate is sourced from PubChem (CID 117494256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).