3-[2-bromo-6-hydroxy-4-(trifluoromethyl)phenyl]propanoic acid

C10H8BrF3O3 — CID 117497965

IUPAC3-[2-bromo-6-hydroxy-4-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1c(O)cc(C(F)(F)F)cc1Br
InChIInChI=1S/C10H8BrF3O3/c11-7-3-5(10(12,13)14)4-8(15)6(7)1-2-9(16)17/h3-4,15H,1-2H2,(H,16,17)
InChIKeyIKMMTTVCDPKVEO-UHFFFAOYSA-N
MW313.07 g/mol
LogP3.19
Rot. Bonds3

About 3-[2-bromo-6-hydroxy-4-(trifluoromethyl)phenyl]propanoic acid

3-[2-bromo-6-hydroxy-4-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 117497965) has the molecular formula C10H8BrF3O3 and a molecular weight of 313.07 g/mol. Its IUPAC name is 3-[2-bromo-6-hydroxy-4-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-bromo-6-hydroxy-4-(trifluoromethyl)phenyl]propanoic acid
PubChem CID117497965
Molecular FormulaC10H8BrF3O3
Molecular Weight313.07 g/mol
Exact Mass311.96
IUPAC Name3-[2-bromo-6-hydroxy-4-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1c(O)cc(C(F)(F)F)cc1Br
InChIInChI=1S/C10H8BrF3O3/c11-7-3-5(10(12,13)14)4-8(15)6(7)1-2-9(16)17/h3-4,15H,1-2H2,(H,16,17)
InChIKeyIKMMTTVCDPKVEO-UHFFFAOYSA-N
XLogP3.19
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.07
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-5-(trifluoromethyl)benzene-1,2-diol
CID 59643037
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3-(6-bromo-2-fluoro-3-hydroxyphenyl)propanoic acid
CID 84807152
3-(2,4-difluoro-6-hydroxyphenyl)propanoic acid
CID 84776661
3-(3-bromo-6-fluoro-2-hydroxyphenyl)propanoic acid
CID 84710938
3-(6-bromo-4-fluoro-2,3-dimethoxyphenyl)propanoic acid
CID 117492104
3-[2-bromo-6-(trifluoromethylsulfanyl)phenyl]propanoic acid
CID 134621418
3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 18426652
[2-bromo-6-chloro-4-(trifluoromethyl)phenyl]methanamine
CID 171014285
3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 94303681
3-[3-bromo-4-(trifluoromethylsulfanyl)phenyl]propanoic acid
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3-(3-bromo-2,6-difluorophenyl)propanoic acid
CID 83402647

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-6-hydroxy-4-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-[2-bromo-6-hydroxy-4-(trifluoromethyl)phenyl]propanoic acid (CID 117497965) is 3-[2-bromo-6-hydroxy-4-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-bromo-6-hydroxy-4-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-bromo-6-hydroxy-4-(trifluoromethyl)phenyl]propanoic acid is O=C(O)CCc1c(O)cc(C(F)(F)F)cc1Br.
What is the InChIKey of 3-[2-bromo-6-hydroxy-4-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is IKMMTTVCDPKVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3O3/c11-7-3-5(10(12,13)14)4-8(15)6(7)1-2-9(16)17/h3-4,15H,1-2H2,(H,16,17).
What are the key properties of 3-[2-bromo-6-hydroxy-4-(trifluoromethyl)phenyl]propanoic acid?
3-[2-bromo-6-hydroxy-4-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 313.07 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-6-hydroxy-4-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 117497965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).