ethyl 2-bromo-3-(trifluoromethyl)benzoate

C10H8BrF3O2 — CID 46311280

IUPACethyl 2-bromo-3-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cccc(C(F)(F)F)c1Br
InChIInChI=1S/C10H8BrF3O2/c1-2-16-9(15)6-4-3-5-7(8(6)11)10(12,13)14/h3-5H,2H2,1H3
InChIKeyDQUIQGHLJQSRBP-UHFFFAOYSA-N
MW297.07 g/mol
LogP3.64
Rot. Bonds2

About ethyl 2-bromo-3-(trifluoromethyl)benzoate

ethyl 2-bromo-3-(trifluoromethyl)benzoate (PubChem CID 46311280) has the molecular formula C10H8BrF3O2 and a molecular weight of 297.07 g/mol. Its IUPAC name is ethyl 2-bromo-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 2-bromo-3-(trifluoromethyl)benzoate
PubChem CID46311280
Molecular FormulaC10H8BrF3O2
Molecular Weight297.07 g/mol
Exact Mass295.97
IUPAC Nameethyl 2-bromo-3-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cccc(C(F)(F)F)c1Br
InChIInChI=1S/C10H8BrF3O2/c1-2-16-9(15)6-4-3-5-7(8(6)11)10(12,13)14/h3-5H,2H2,1H3
InChIKeyDQUIQGHLJQSRBP-UHFFFAOYSA-N
XLogP3.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.07
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-bromo-3-(trifluoromethyl)phenyl]ethanone
CID 58572634
ethyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate
CID 53392900
ethyl 2-isocyanato-3-(trifluoromethyl)benzoate
CID 150058107
ethyl 2-bromo-3-methylsulfanylbenzoate
CID 91880914
ethyl 2-[(4-bromophenyl)-difluoromethyl]benzoate
CID 134851136
ethyl 2-[2-methyl-3-(trifluoromethyl)phenyl]-2-oxoacetate
CID 91658503
ethyl 6-(bromomethyl)-5-(trifluoromethyl)pyridine-2-carboxylate
CID 69441065
ethyl 2-(1,1,2,2-tetrafluorobut-3-enyl)benzoate
CID 132822384
ethyl 2-(2-oxopropyl)-6-(trifluoromethyl)benzoate
CID 134640898
ethyl 2-bromo-4-fluoro-3-methylbenzoate
CID 131143922
ethyl 3-(bromomethyl)-4-(trifluoromethyl)-1-benzothiophene-2-carboxylate
CID 155577528
ethyl 5-iodo-2-(trifluoromethyl)benzoate
CID 129319225

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-3-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 2-bromo-3-(trifluoromethyl)benzoate (CID 46311280) is ethyl 2-bromo-3-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 2-bromo-3-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 2-bromo-3-(trifluoromethyl)benzoate is CCOC(=O)c1cccc(C(F)(F)F)c1Br.
What is the InChIKey of ethyl 2-bromo-3-(trifluoromethyl)benzoate?
The InChIKey is DQUIQGHLJQSRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3O2/c1-2-16-9(15)6-4-3-5-7(8(6)11)10(12,13)14/h3-5H,2H2,1H3.
What are the key properties of ethyl 2-bromo-3-(trifluoromethyl)benzoate?
ethyl 2-bromo-3-(trifluoromethyl)benzoate has a molecular weight of 297.07 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 46311280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).