4-bromo-2-chloro-5-(trifluoromethoxy)benzoic acid

C8H3BrClF3O3 — CID 86682805

IUPAC4-bromo-2-chloro-5-(trifluoromethoxy)benzoic acid
SMILESO=C(O)c1cc(OC(F)(F)F)c(Br)cc1Cl
InChIInChI=1S/C8H3BrClF3O3/c9-4-2-5(10)3(7(14)15)1-6(4)16-8(11,12)13/h1-2H,(H,14,15)
InChIKeyFXGHMQFEQHOELI-UHFFFAOYSA-N
MW319.46 g/mol
LogP3.70
Rot. Bonds2

About 4-bromo-2-chloro-5-(trifluoromethoxy)benzoic acid

4-bromo-2-chloro-5-(trifluoromethoxy)benzoic acid (PubChem CID 86682805) has the molecular formula C8H3BrClF3O3 and a molecular weight of 319.46 g/mol. Its IUPAC name is 4-bromo-2-chloro-5-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-chloro-5-(trifluoromethoxy)benzoic acid
PubChem CID86682805
Molecular FormulaC8H3BrClF3O3
Molecular Weight319.46 g/mol
Exact Mass317.89
IUPAC Name4-bromo-2-chloro-5-(trifluoromethoxy)benzoic acid
SMILESO=C(O)c1cc(OC(F)(F)F)c(Br)cc1Cl
InChIInChI=1S/C8H3BrClF3O3/c9-4-2-5(10)3(7(14)15)1-6(4)16-8(11,12)13/h1-2H,(H,14,15)
InChIKeyFXGHMQFEQHOELI-UHFFFAOYSA-N
XLogP3.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.46
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-bromo-4-chloro-5-(trifluoromethoxy)phenyl]ethanone
CID 171032832
4-amino-2-bromo-5-(trifluoromethoxy)benzoic acid
CID 118829327
1,5-dibromo-2-chloro-4-(trifluoromethoxy)benzene
CID 171006157
methyl 2,4-dibromo-5-(trifluoromethoxy)benzoate
CID 18925647
4-bromo-2-(trifluoromethoxy)benzoic acid
CID 16665572
1-[2,5-dibromo-4-(trifluoromethoxy)phenyl]ethanone
CID 171005603
1-[5-bromo-2-fluoro-4-(trifluoromethoxy)phenyl]ethanone
CID 131629056
2-amino-5-bromo-3-(trifluoromethoxy)benzoic acid
CID 131364248
4-bromo-5-(trifluoromethoxy)benzene-1,2-diamine
CID 26985379
4-bromo-N-(diaminomethylidene)-2,5-bis(trifluoromethoxy)benzamide;hydrochloride
CID 162161062
3,5-dibromo-2-(trifluoromethoxy)benzoic acid
CID 154611943
5-[2-bromo-4-(trifluoromethyl)phenoxy]-2-chlorobenzoic acid
CID 57194158

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-5-(trifluoromethoxy)benzoic acid?
The IUPAC name of 4-bromo-2-chloro-5-(trifluoromethoxy)benzoic acid (CID 86682805) is 4-bromo-2-chloro-5-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 4-bromo-2-chloro-5-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 4-bromo-2-chloro-5-(trifluoromethoxy)benzoic acid is O=C(O)c1cc(OC(F)(F)F)c(Br)cc1Cl.
What is the InChIKey of 4-bromo-2-chloro-5-(trifluoromethoxy)benzoic acid?
The InChIKey is FXGHMQFEQHOELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrClF3O3/c9-4-2-5(10)3(7(14)15)1-6(4)16-8(11,12)13/h1-2H,(H,14,15).
What are the key properties of 4-bromo-2-chloro-5-(trifluoromethoxy)benzoic acid?
4-bromo-2-chloro-5-(trifluoromethoxy)benzoic acid has a molecular weight of 319.46 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-5-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 86682805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).