ethyl 3-bromo-6-(chloromethyl)-2-fluorobenzoate

C10H9BrClFO2 — CID 166074309

IUPACethyl 3-bromo-6-(chloromethyl)-2-fluorobenzoate
SMILESCCOC(=O)c1c(CCl)ccc(Br)c1F
InChIInChI=1S/C10H9BrClFO2/c1-2-15-10(14)8-6(5-12)3-4-7(11)9(8)13/h3-4H,2,5H2,1H3
InChIKeyIBRNIGPGRGCRFH-UHFFFAOYSA-N
MW295.54 g/mol
LogP3.50
Rot. Bonds3

About ethyl 3-bromo-6-(chloromethyl)-2-fluorobenzoate

ethyl 3-bromo-6-(chloromethyl)-2-fluorobenzoate (PubChem CID 166074309) has the molecular formula C10H9BrClFO2 and a molecular weight of 295.54 g/mol. Its IUPAC name is ethyl 3-bromo-6-(chloromethyl)-2-fluorobenzoate.

Molecular Properties

Compound Nameethyl 3-bromo-6-(chloromethyl)-2-fluorobenzoate
PubChem CID166074309
Molecular FormulaC10H9BrClFO2
Molecular Weight295.54 g/mol
Exact Mass293.95
IUPAC Nameethyl 3-bromo-6-(chloromethyl)-2-fluorobenzoate
SMILESCCOC(=O)c1c(CCl)ccc(Br)c1F
InChIInChI=1S/C10H9BrClFO2/c1-2-15-10(14)8-6(5-12)3-4-7(11)9(8)13/h3-4H,2,5H2,1H3
InChIKeyIBRNIGPGRGCRFH-UHFFFAOYSA-N
XLogP3.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.54
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-bromo-2-fluoro-3-(trifluoromethyl)benzoate
CID 137345888
ethyl 6-bromo-2-chloro-3-fluorobenzoate
CID 129321242
ethyl 2-(chloromethyl)-6-(2-oxopropyl)benzoate
CID 134649222
ethyl 3-(bromomethyl)-2,6-difluorobenzoate
CID 171016702
ethyl 6-bromo-3-fluoro-2-methoxybenzoate
CID 171010405
ethyl 2,6-dibromo-3-methylbenzoate
CID 131699651
ethyl 6-bromo-7-fluoro-1-benzothiophene-2-carboxylate
CID 142574206
ethyl 2-(chloromethyl)-4-fluoro-6-methoxybenzoate
CID 171019605
ethyl 6-(chloromethyl)-2-cyano-3-methoxybenzoate
CID 134651306
ethyl 2,6-dibromo-4-chlorobenzoate
CID 171033804
ethyl 2,6-difluorobenzoate
CID 519631
ethyl 2-bromo-4-(chloromethyl)-6-cyanobenzoate
CID 131281418

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-6-(chloromethyl)-2-fluorobenzoate?
The IUPAC name of ethyl 3-bromo-6-(chloromethyl)-2-fluorobenzoate (CID 166074309) is ethyl 3-bromo-6-(chloromethyl)-2-fluorobenzoate.
What is the SMILES notation for ethyl 3-bromo-6-(chloromethyl)-2-fluorobenzoate?
The canonical SMILES for ethyl 3-bromo-6-(chloromethyl)-2-fluorobenzoate is CCOC(=O)c1c(CCl)ccc(Br)c1F.
What is the InChIKey of ethyl 3-bromo-6-(chloromethyl)-2-fluorobenzoate?
The InChIKey is IBRNIGPGRGCRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClFO2/c1-2-15-10(14)8-6(5-12)3-4-7(11)9(8)13/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 3-bromo-6-(chloromethyl)-2-fluorobenzoate?
ethyl 3-bromo-6-(chloromethyl)-2-fluorobenzoate has a molecular weight of 295.54 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-6-(chloromethyl)-2-fluorobenzoate is sourced from PubChem (CID 166074309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).