ethyl 3-bromo-4-chloro-5-fluorobenzoate

C9H7BrClFO2 — CID 50997980

IUPACethyl 3-bromo-4-chloro-5-fluorobenzoate
SMILESCCOC(=O)c1cc(F)c(Cl)c(Br)c1
InChIInChI=1S/C9H7BrClFO2/c1-2-14-9(13)5-3-6(10)8(11)7(12)4-5/h3-4H,2H2,1H3
InChIKeyXQZWZWQSUQARKU-UHFFFAOYSA-N
MW281.51 g/mol
LogP3.42
Rot. Bonds2

About ethyl 3-bromo-4-chloro-5-fluorobenzoate

ethyl 3-bromo-4-chloro-5-fluorobenzoate (PubChem CID 50997980) has the molecular formula C9H7BrClFO2 and a molecular weight of 281.51 g/mol. Its IUPAC name is ethyl 3-bromo-4-chloro-5-fluorobenzoate.

Molecular Properties

Compound Nameethyl 3-bromo-4-chloro-5-fluorobenzoate
PubChem CID50997980
Molecular FormulaC9H7BrClFO2
Molecular Weight281.51 g/mol
Exact Mass279.93
IUPAC Nameethyl 3-bromo-4-chloro-5-fluorobenzoate
SMILESCCOC(=O)c1cc(F)c(Cl)c(Br)c1
InChIInChI=1S/C9H7BrClFO2/c1-2-14-9(13)5-3-6(10)8(11)7(12)4-5/h3-4H,2H2,1H3
InChIKeyXQZWZWQSUQARKU-UHFFFAOYSA-N
XLogP3.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.51
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-amino-3,5-difluorobenzoate
CID 90041574
ethyl 3-bromo-4-fluoro-5-hydroxybenzoate
CID 131014971
ethyl 4-bromo-3-fluoro-5-hydroxybenzoate
CID 131124712
ethyl 3-bromo-4,5-dihydroxybenzoate
CID 118096682
ethyl 3-bromo-2-chloro-5-fluorobenzoate
CID 121227578
ethyl 3,4,5-trichlorobenzoate
CID 14692896
ethyl 5-(3-bromo-4-chloro-5-fluorophenyl)-2H-triazole-4-carboxylate
CID 169401394
ethyl 3,5-difluoro-4-methylsulfanylbenzoate
CID 164893632
ethyl 2,3,4-trichloro-5-fluorobenzoate
CID 81445840
ethyl 3-amino-4,5-difluorobenzoate
CID 130981577
ethyl 6-bromo-2-chloro-3-fluorobenzoate
CID 129321242
ethyl 3-bromo-5-chloro-4-[(2-fluorophenyl)methoxy]benzoate
CID 91685967

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-4-chloro-5-fluorobenzoate?
The IUPAC name of ethyl 3-bromo-4-chloro-5-fluorobenzoate (CID 50997980) is ethyl 3-bromo-4-chloro-5-fluorobenzoate.
What is the SMILES notation for ethyl 3-bromo-4-chloro-5-fluorobenzoate?
The canonical SMILES for ethyl 3-bromo-4-chloro-5-fluorobenzoate is CCOC(=O)c1cc(F)c(Cl)c(Br)c1.
What is the InChIKey of ethyl 3-bromo-4-chloro-5-fluorobenzoate?
The InChIKey is XQZWZWQSUQARKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClFO2/c1-2-14-9(13)5-3-6(10)8(11)7(12)4-5/h3-4H,2H2,1H3.
What are the key properties of ethyl 3-bromo-4-chloro-5-fluorobenzoate?
ethyl 3-bromo-4-chloro-5-fluorobenzoate has a molecular weight of 281.51 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-4-chloro-5-fluorobenzoate is sourced from PubChem (CID 50997980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).