ethyl 4-bromo-2-[3-(trifluoromethyl)phenyl]benzoate

C16H12BrF3O2 — CID 102026380

IUPACethyl 4-bromo-2-[3-(trifluoromethyl)phenyl]benzoate
SMILESCCOC(=O)c1ccc(Br)cc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H12BrF3O2/c1-2-22-15(21)13-7-6-12(17)9-14(13)10-4-3-5-11(8-10)16(18,19)20/h3-9H,2H2,1H3
InChIKeySBWZQFSWKPBELU-UHFFFAOYSA-N
MW373.17 g/mol
LogP5.31
Rot. Bonds3

About ethyl 4-bromo-2-[3-(trifluoromethyl)phenyl]benzoate

ethyl 4-bromo-2-[3-(trifluoromethyl)phenyl]benzoate (PubChem CID 102026380) has the molecular formula C16H12BrF3O2 and a molecular weight of 373.17 g/mol. Its IUPAC name is ethyl 4-bromo-2-[3-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-bromo-2-[3-(trifluoromethyl)phenyl]benzoate
PubChem CID102026380
Molecular FormulaC16H12BrF3O2
Molecular Weight373.17 g/mol
Exact Mass372.00
IUPAC Nameethyl 4-bromo-2-[3-(trifluoromethyl)phenyl]benzoate
SMILESCCOC(=O)c1ccc(Br)cc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H12BrF3O2/c1-2-22-15(21)13-7-6-12(17)9-14(13)10-4-3-5-11(8-10)16(18,19)20/h3-9H,2H2,1H3
InChIKeySBWZQFSWKPBELU-UHFFFAOYSA-N
XLogP5.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.17
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl 3-bromobenzoate
CID 90488
Methyl 3-bromonaphthalene-1-carboxylate
CID 11311609
6-Bromo-1,3-dihydro-2-benzofuran-1-one
CID 262235
5-Bromophthalide
CID 603144
Benzyl 4-bromobenzoate
CID 603177
Ethyl 4-bromo-2-fluorobenzoate
CID 22031817
Ethyl 3-bromo-4-fluorobenzoate
CID 24770261
Methyl 3-bromo-5-(trifluoromethyl)benzoate
CID 18942156
3-Bromobenzyl benzoate
CID 44587012
Ethyl 4-bromobenzoate
CID 22043
Methyl 5-bromo-2-methylbenzoate
CID 316201
2-Bromo-6-methoxycarbonylnaphthalene
CID 854134

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-2-[3-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of ethyl 4-bromo-2-[3-(trifluoromethyl)phenyl]benzoate (CID 102026380) is ethyl 4-bromo-2-[3-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for ethyl 4-bromo-2-[3-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for ethyl 4-bromo-2-[3-(trifluoromethyl)phenyl]benzoate is CCOC(=O)c1ccc(Br)cc1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 4-bromo-2-[3-(trifluoromethyl)phenyl]benzoate?
The InChIKey is SBWZQFSWKPBELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF3O2/c1-2-22-15(21)13-7-6-12(17)9-14(13)10-4-3-5-11(8-10)16(18,19)20/h3-9H,2H2,1H3.
What are the key properties of ethyl 4-bromo-2-[3-(trifluoromethyl)phenyl]benzoate?
ethyl 4-bromo-2-[3-(trifluoromethyl)phenyl]benzoate has a molecular weight of 373.17 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-2-[3-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 102026380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).