ethyl 2-(2-bromopropanoyl)-6-fluorobenzoate

C12H12BrFO3 — CID 134644419

IUPACethyl 2-(2-bromopropanoyl)-6-fluorobenzoate
SMILESCCOC(=O)c1c(F)cccc1C(=O)C(C)Br
InChIInChI=1S/C12H12BrFO3/c1-3-17-12(16)10-8(11(15)7(2)13)5-4-6-9(10)14/h4-7H,3H2,1-2H3
InChIKeyWESXPMCAZRFEPL-UHFFFAOYSA-N
MW303.13 g/mol
LogP2.97
Rot. Bonds4

About ethyl 2-(2-bromopropanoyl)-6-fluorobenzoate

ethyl 2-(2-bromopropanoyl)-6-fluorobenzoate (PubChem CID 134644419) has the molecular formula C12H12BrFO3 and a molecular weight of 303.13 g/mol. Its IUPAC name is ethyl 2-(2-bromopropanoyl)-6-fluorobenzoate.

Molecular Properties

Compound Nameethyl 2-(2-bromopropanoyl)-6-fluorobenzoate
PubChem CID134644419
Molecular FormulaC12H12BrFO3
Molecular Weight303.13 g/mol
Exact Mass302.00
IUPAC Nameethyl 2-(2-bromopropanoyl)-6-fluorobenzoate
SMILESCCOC(=O)c1c(F)cccc1C(=O)C(C)Br
InChIInChI=1S/C12H12BrFO3/c1-3-17-12(16)10-8(11(15)7(2)13)5-4-6-9(10)14/h4-7H,3H2,1-2H3
InChIKeyWESXPMCAZRFEPL-UHFFFAOYSA-N
XLogP2.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.13
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,6-difluorobenzoate
CID 519631
ethyl 3-(2-bromopropanoyl)-2-(hydroxymethyl)benzoate
CID 134642750
2-(2-bromopropanoyl)-3-ethoxycarbonylbenzoic acid
CID 134640726
2-O-butyl 1-O-ethyl 3-fluorobenzene-1,2-dicarboxylate
CID 23502332
ethyl 2-(1-bromo-2-oxopropyl)-6-fluorobenzoate
CID 134644289
bis(2-methylpropyl) 3-fluorobenzene-1,2-dicarboxylate
CID 23502306
2-bromo-1-(3-ethoxy-2-fluorophenyl)propan-1-one
CID 134618855
ethyl 2,3-difluorobenzoate
CID 2761174
ethyl 2-(2-bromopropanoyl)-3-cyanobenzoate
CID 134641780
2-bromo-1-[2-(bromomethyl)-3-fluorophenyl]propan-1-one
CID 130822914
2-bromo-1-(2-ethoxy-3-methylsulfanylphenyl)propan-1-one
CID 134618681
ethyl 2-[3-(2-bromopropanoyl)-2-methylphenyl]acetate
CID 134614855

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-bromopropanoyl)-6-fluorobenzoate?
The IUPAC name of ethyl 2-(2-bromopropanoyl)-6-fluorobenzoate (CID 134644419) is ethyl 2-(2-bromopropanoyl)-6-fluorobenzoate.
What is the SMILES notation for ethyl 2-(2-bromopropanoyl)-6-fluorobenzoate?
The canonical SMILES for ethyl 2-(2-bromopropanoyl)-6-fluorobenzoate is CCOC(=O)c1c(F)cccc1C(=O)C(C)Br.
What is the InChIKey of ethyl 2-(2-bromopropanoyl)-6-fluorobenzoate?
The InChIKey is WESXPMCAZRFEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFO3/c1-3-17-12(16)10-8(11(15)7(2)13)5-4-6-9(10)14/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 2-(2-bromopropanoyl)-6-fluorobenzoate?
ethyl 2-(2-bromopropanoyl)-6-fluorobenzoate has a molecular weight of 303.13 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-bromopropanoyl)-6-fluorobenzoate is sourced from PubChem (CID 134644419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).