4-bromo-2-(trifluoromethoxy)benzoic acid

C8H4BrF3O3 — CID 16665572

IUPAC4-bromo-2-(trifluoromethoxy)benzoic acid
SMILESO=C(O)c1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C8H4BrF3O3/c9-4-1-2-5(7(13)14)6(3-4)15-8(10,11)12/h1-3H,(H,13,14)
InChIKeyLMFGPGVCUFRLQC-UHFFFAOYSA-N
MW285.02 g/mol
LogP3.05
Rot. Bonds2

About 4-bromo-2-(trifluoromethoxy)benzoic acid

4-bromo-2-(trifluoromethoxy)benzoic acid (PubChem CID 16665572) has the molecular formula C8H4BrF3O3 and a molecular weight of 285.02 g/mol. Its IUPAC name is 4-bromo-2-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-(trifluoromethoxy)benzoic acid
PubChem CID16665572
Molecular FormulaC8H4BrF3O3
Molecular Weight285.02 g/mol
Exact Mass283.93
IUPAC Name4-bromo-2-(trifluoromethoxy)benzoic acid
SMILESO=C(O)c1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C8H4BrF3O3/c9-4-1-2-5(7(13)14)6(3-4)15-8(10,11)12/h1-3H,(H,13,14)
InChIKeyLMFGPGVCUFRLQC-UHFFFAOYSA-N
XLogP3.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.02
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-bromo-2-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-1-one
CID 146011321
(E)-1-[4-bromo-2-(trifluoromethoxy)phenyl]but-2-en-1-one
CID 146011288
2-[4-bromo-2-(trifluoromethoxy)phenyl]acetic acid
CID 68846463
2,3-dibromo-1-[4-bromo-2-(trifluoromethoxy)phenyl]propan-1-one
CID 146011302
2-amino-5-bromo-3-(trifluoromethoxy)benzoic acid
CID 131364248
5-bromo-1-[4-bromo-2-(trifluoromethoxy)phenyl]pentan-1-one
CID 146011315
4-bromo-2-(fluoromethoxy)benzoic acid
CID 172802099
5-bromo-2-(trifluoromethoxy)benzamide
CID 155804273
[4-bromo-2-(trifluoromethoxy)phenyl]-[(2R)-2-methylmorpholin-4-yl]methanone
CID 172647360
4-amino-2-bromo-5-(trifluoromethoxy)benzoic acid
CID 118829327
5-(bromomethyl)-2-(trifluoromethoxy)benzoic acid
CID 170909659
4-(3-amino-3-oxoprop-1-enyl)-2-(trifluoromethoxy)benzoic acid
CID 169482651

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(trifluoromethoxy)benzoic acid?
The IUPAC name of 4-bromo-2-(trifluoromethoxy)benzoic acid (CID 16665572) is 4-bromo-2-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 4-bromo-2-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 4-bromo-2-(trifluoromethoxy)benzoic acid is O=C(O)c1ccc(Br)cc1OC(F)(F)F.
What is the InChIKey of 4-bromo-2-(trifluoromethoxy)benzoic acid?
The InChIKey is LMFGPGVCUFRLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF3O3/c9-4-1-2-5(7(13)14)6(3-4)15-8(10,11)12/h1-3H,(H,13,14).
What are the key properties of 4-bromo-2-(trifluoromethoxy)benzoic acid?
4-bromo-2-(trifluoromethoxy)benzoic acid has a molecular weight of 285.02 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 16665572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).