bromo 3-(trifluoromethyl)benzoate

C8H4BrF3O2 — CID 121344380

IUPACbromo 3-(trifluoromethyl)benzoate
SMILESO=C(OBr)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C8H4BrF3O2/c9-14-7(13)5-2-1-3-6(4-5)8(10,11)12/h1-4H
InChIKeyCPQDVABYXBJXMG-UHFFFAOYSA-N
MW269.02 g/mol
LogP3.17
Rot. Bonds1

About bromo 3-(trifluoromethyl)benzoate

bromo 3-(trifluoromethyl)benzoate (PubChem CID 121344380) has the molecular formula C8H4BrF3O2 and a molecular weight of 269.02 g/mol. Its IUPAC name is bromo 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namebromo 3-(trifluoromethyl)benzoate
PubChem CID121344380
Molecular FormulaC8H4BrF3O2
Molecular Weight269.02 g/mol
Exact Mass267.93
IUPAC Namebromo 3-(trifluoromethyl)benzoate
SMILESO=C(OBr)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C8H4BrF3O2/c9-14-7(13)5-2-1-3-6(4-5)8(10,11)12/h1-4H
InChIKeyCPQDVABYXBJXMG-UHFFFAOYSA-N
XLogP3.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.02
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-methylbutan-2-yl 3-(trifluoromethyl)benzoate
CID 91726241
[4-[3-(trifluoromethyl)benzoyl]phenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 162354741
2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanone
CID 159329806
(4-methoxyphenyl) 3-(trifluoromethyl)benzoate
CID 532434
2-methylprop-2-enyl 3-(trifluoromethyl)benzoate
CID 78789073
2-ethoxyethyl 3-(trifluoromethyl)benzoate
CID 78788467
4-[3-(trifluoromethyl)benzoyl]oxybutanoic acid
CID 126727259
2-oxo-2-[3-(trifluoromethyl)phenyl]acetamide
CID 116996899
(1,3-dioxoisoindol-2-yl) 3-(trifluoromethyl)benzoate
CID 91726288
naphthalen-1-yl 3-(trifluoromethyl)benzoate
CID 7913780
octadecyl 3-(trifluoromethyl)benzoate
CID 605694
[2-(tert-butylamino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 2504289

Frequently Asked Questions

What is the IUPAC name of bromo 3-(trifluoromethyl)benzoate?
The IUPAC name of bromo 3-(trifluoromethyl)benzoate (CID 121344380) is bromo 3-(trifluoromethyl)benzoate.
What is the SMILES notation for bromo 3-(trifluoromethyl)benzoate?
The canonical SMILES for bromo 3-(trifluoromethyl)benzoate is O=C(OBr)c1cccc(C(F)(F)F)c1.
What is the InChIKey of bromo 3-(trifluoromethyl)benzoate?
The InChIKey is CPQDVABYXBJXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF3O2/c9-14-7(13)5-2-1-3-6(4-5)8(10,11)12/h1-4H.
What are the key properties of bromo 3-(trifluoromethyl)benzoate?
bromo 3-(trifluoromethyl)benzoate has a molecular weight of 269.02 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bromo 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 121344380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).