ethyl 2-(bromomethyl)-5-chloro-3-fluorobenzoate

C10H9BrClFO2 — CID 171012142

IUPACethyl 2-(bromomethyl)-5-chloro-3-fluorobenzoate
SMILESCCOC(=O)c1cc(Cl)cc(F)c1CBr
InChIInChI=1S/C10H9BrClFO2/c1-2-15-10(14)7-3-6(12)4-9(13)8(7)5-11/h3-4H,2,5H2,1H3
InChIKeyLISWOTVHPDVJLZ-UHFFFAOYSA-N
MW295.54 g/mol
LogP3.55
Rot. Bonds3

About ethyl 2-(bromomethyl)-5-chloro-3-fluorobenzoate

ethyl 2-(bromomethyl)-5-chloro-3-fluorobenzoate (PubChem CID 171012142) has the molecular formula C10H9BrClFO2 and a molecular weight of 295.54 g/mol. Its IUPAC name is ethyl 2-(bromomethyl)-5-chloro-3-fluorobenzoate.

Molecular Properties

Compound Nameethyl 2-(bromomethyl)-5-chloro-3-fluorobenzoate
PubChem CID171012142
Molecular FormulaC10H9BrClFO2
Molecular Weight295.54 g/mol
Exact Mass293.95
IUPAC Nameethyl 2-(bromomethyl)-5-chloro-3-fluorobenzoate
SMILESCCOC(=O)c1cc(Cl)cc(F)c1CBr
InChIInChI=1S/C10H9BrClFO2/c1-2-15-10(14)7-3-6(12)4-9(13)8(7)5-11/h3-4H,2,5H2,1H3
InChIKeyLISWOTVHPDVJLZ-UHFFFAOYSA-N
XLogP3.55
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 ≤ 53.55
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 2-(bromomethyl)-3-chloro-5-methylbenzoate
CID 156791237
ethyl 5-chloro-2-cyano-3-fluorobenzoate
CID 134650913
ethyl 3-bromo-2-(bromomethyl)-4-fluorobenzoate
CID 131266769
ethyl 3-(bromomethyl)-2,6-dichloropyridine-4-carboxylate
CID 46899908
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
ethyl 3,5-dichloro-2-methylbenzoate
CID 82883321
ethyl 5-bromo-2-(bromomethyl)-3-methylbenzoate
CID 171006567
ethyl 3-(bromomethyl)-5-chloro-2-nitrobenzoate
CID 171013075
ethyl 2-(bromomethyl)-3-cyano-4-fluorobenzoate
CID 131396832
ethyl 2,3,4-trichloro-5-fluorobenzoate
CID 81445840
ethyl 2-amino-3,5-dichlorobenzoate
CID 15087809
ethyl 3-bromo-2-chloro-5-fluorobenzoate
CID 121227578

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(bromomethyl)-5-chloro-3-fluorobenzoate?
The IUPAC name of ethyl 2-(bromomethyl)-5-chloro-3-fluorobenzoate (CID 171012142) is ethyl 2-(bromomethyl)-5-chloro-3-fluorobenzoate.
What is the SMILES notation for ethyl 2-(bromomethyl)-5-chloro-3-fluorobenzoate?
The canonical SMILES for ethyl 2-(bromomethyl)-5-chloro-3-fluorobenzoate is CCOC(=O)c1cc(Cl)cc(F)c1CBr.
What is the InChIKey of ethyl 2-(bromomethyl)-5-chloro-3-fluorobenzoate?
The InChIKey is LISWOTVHPDVJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClFO2/c1-2-15-10(14)7-3-6(12)4-9(13)8(7)5-11/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 2-(bromomethyl)-5-chloro-3-fluorobenzoate?
ethyl 2-(bromomethyl)-5-chloro-3-fluorobenzoate has a molecular weight of 295.54 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(bromomethyl)-5-chloro-3-fluorobenzoate is sourced from PubChem (CID 171012142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).