ethyl 2-bromo-4-chloro-6-(trifluoromethyl)benzoate

C10H7BrClF3O2 — CID 164891172

IUPACethyl 2-bromo-4-chloro-6-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1c(Br)cc(Cl)cc1C(F)(F)F
InChIInChI=1S/C10H7BrClF3O2/c1-2-17-9(16)8-6(10(13,14)15)3-5(12)4-7(8)11/h3-4H,2H2,1H3
InChIKeySCCOBIWMBXKNSE-UHFFFAOYSA-N
MW331.52 g/mol
LogP4.30
Rot. Bonds2

About ethyl 2-bromo-4-chloro-6-(trifluoromethyl)benzoate

ethyl 2-bromo-4-chloro-6-(trifluoromethyl)benzoate (PubChem CID 164891172) has the molecular formula C10H7BrClF3O2 and a molecular weight of 331.52 g/mol. Its IUPAC name is ethyl 2-bromo-4-chloro-6-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 2-bromo-4-chloro-6-(trifluoromethyl)benzoate
PubChem CID164891172
Molecular FormulaC10H7BrClF3O2
Molecular Weight331.52 g/mol
Exact Mass329.93
IUPAC Nameethyl 2-bromo-4-chloro-6-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1c(Br)cc(Cl)cc1C(F)(F)F
InChIInChI=1S/C10H7BrClF3O2/c1-2-17-9(16)8-6(10(13,14)15)3-5(12)4-7(8)11/h3-4H,2H2,1H3
InChIKeySCCOBIWMBXKNSE-UHFFFAOYSA-N
XLogP4.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.52
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2,6-dibromo-4-chlorobenzoate
CID 171033804
ethyl 2-bromo-4,6-dichlorobenzoate
CID 165358373
ethyl 2-bromo-4-chloro-6-cyanobenzoate
CID 131580896
ethyl 6-chloro-2,4-bis(trifluoromethyl)pyridine-3-carboxylate
CID 10336213
ethyl 6-bromo-2-fluoro-3-(trifluoromethyl)benzoate
CID 137345888
ethyl 2,4,6-trichlorobenzoate
CID 91733956
ethyl 3-chloro-2,6-bis(trifluoromethyl)benzoate
CID 167314000
4-chloro-2-methyl-6-(trifluoromethyl)benzamide
CID 171004117
ethyl 2,3-difluoro-6-(trifluoromethyl)benzoate
CID 18792115
ethyl 3-chloro-5-(trifluoromethyl)benzoate
CID 46311318
ethyl 2,3,6-trifluoro-4-(trifluoromethyl)benzoate
CID 170871947
ethyl 6-bromo-2-chloro-3-fluorobenzoate
CID 129321242

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-4-chloro-6-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 2-bromo-4-chloro-6-(trifluoromethyl)benzoate (CID 164891172) is ethyl 2-bromo-4-chloro-6-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 2-bromo-4-chloro-6-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 2-bromo-4-chloro-6-(trifluoromethyl)benzoate is CCOC(=O)c1c(Br)cc(Cl)cc1C(F)(F)F.
What is the InChIKey of ethyl 2-bromo-4-chloro-6-(trifluoromethyl)benzoate?
The InChIKey is SCCOBIWMBXKNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClF3O2/c1-2-17-9(16)8-6(10(13,14)15)3-5(12)4-7(8)11/h3-4H,2H2,1H3.
What are the key properties of ethyl 2-bromo-4-chloro-6-(trifluoromethyl)benzoate?
ethyl 2-bromo-4-chloro-6-(trifluoromethyl)benzoate has a molecular weight of 331.52 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-4-chloro-6-(trifluoromethyl)benzoate is sourced from PubChem (CID 164891172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).