2-bromo-4,5-bis(trifluoromethyl)benzoic acid

C9H3BrF6O2 — CID 118801484

IUPAC2-bromo-4,5-bis(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)c(C(F)(F)F)cc1Br
InChIInChI=1S/C9H3BrF6O2/c10-6-2-5(9(14,15)16)4(8(11,12)13)1-3(6)7(17)18/h1-2H,(H,17,18)
InChIKeyLNZAOQJENUMXHY-UHFFFAOYSA-N
MW337.01 g/mol
LogP4.18
Rot. Bonds1

About 2-bromo-4,5-bis(trifluoromethyl)benzoic acid

2-bromo-4,5-bis(trifluoromethyl)benzoic acid (PubChem CID 118801484) has the molecular formula C9H3BrF6O2 and a molecular weight of 337.01 g/mol. Its IUPAC name is 2-bromo-4,5-bis(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-bromo-4,5-bis(trifluoromethyl)benzoic acid
PubChem CID118801484
Molecular FormulaC9H3BrF6O2
Molecular Weight337.01 g/mol
Exact Mass335.92
IUPAC Name2-bromo-4,5-bis(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)c(C(F)(F)F)cc1Br
InChIInChI=1S/C9H3BrF6O2/c10-6-2-5(9(14,15)16)4(8(11,12)13)1-3(6)7(17)18/h1-2H,(H,17,18)
InChIKeyLNZAOQJENUMXHY-UHFFFAOYSA-N
XLogP4.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.01
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[2,5-dibromo-4-(trifluoromethyl)phenyl]ethanone
CID 171005665
5-bromo-6-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylic acid
CID 134674275
1-[2-bromo-5-chloro-4-(trifluoromethyl)phenyl]ethanone
CID 121227611
2-bromo-6-deuterio-4-(trifluoromethyl)benzoic acid
CID 175886113
methyl 4-bromo-2,5-bis(trifluoromethyl)benzoate
CID 18925692
4-amino-2-bromo-5-(trifluoromethoxy)benzoic acid
CID 118829327
4-amino-3-bromo-5-(trifluoromethyl)benzoic acid;hydrochloride
CID 70624038
2-bromo-4-fluoro-5-hydroxybenzoic acid
CID 66545185
methyl 2-bromo-5-fluoro-4-(trifluoromethyl)benzoate
CID 131310738
1-[4-bromo-5-fluoro-2-(trifluoromethyl)phenyl]ethanone
CID 131353929
2-[2-bromo-5-fluoro-4-(trifluoromethyl)phenyl]acetic acid
CID 146676121
2-amino-5-(trifluoromethyl)pyridine-4-carboxylic acid
CID 53416466

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4,5-bis(trifluoromethyl)benzoic acid?
The IUPAC name of 2-bromo-4,5-bis(trifluoromethyl)benzoic acid (CID 118801484) is 2-bromo-4,5-bis(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-bromo-4,5-bis(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-bromo-4,5-bis(trifluoromethyl)benzoic acid is O=C(O)c1cc(C(F)(F)F)c(C(F)(F)F)cc1Br.
What is the InChIKey of 2-bromo-4,5-bis(trifluoromethyl)benzoic acid?
The InChIKey is LNZAOQJENUMXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3BrF6O2/c10-6-2-5(9(14,15)16)4(8(11,12)13)1-3(6)7(17)18/h1-2H,(H,17,18).
What are the key properties of 2-bromo-4,5-bis(trifluoromethyl)benzoic acid?
2-bromo-4,5-bis(trifluoromethyl)benzoic acid has a molecular weight of 337.01 g/mol, XLogP of 4.18, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4,5-bis(trifluoromethyl)benzoic acid is sourced from PubChem (CID 118801484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).