3-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]-3-methylbutanoic acid

C12H12ClF3O3 — CID 117477877

IUPAC3-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1cc(C(F)(F)F)cc(Cl)c1O
InChIInChI=1S/C12H12ClF3O3/c1-11(2,5-9(17)18)7-3-6(12(14,15)16)4-8(13)10(7)19/h3-4,19H,5H2,1-2H3,(H,17,18)
InChIKeyFUKCNZQVCHSIOJ-UHFFFAOYSA-N
MW296.67 g/mol
LogP3.82
Rot. Bonds3

About 3-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]-3-methylbutanoic acid

3-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]-3-methylbutanoic acid (PubChem CID 117477877) has the molecular formula C12H12ClF3O3 and a molecular weight of 296.67 g/mol. Its IUPAC name is 3-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]-3-methylbutanoic acid
PubChem CID117477877
Molecular FormulaC12H12ClF3O3
Molecular Weight296.67 g/mol
Exact Mass296.04
IUPAC Name3-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1cc(C(F)(F)F)cc(Cl)c1O
InChIInChI=1S/C12H12ClF3O3/c1-11(2,5-9(17)18)7-3-6(12(14,15)16)4-8(13)10(7)19/h3-4,19H,5H2,1-2H3,(H,17,18)
InChIKeyFUKCNZQVCHSIOJ-UHFFFAOYSA-N
XLogP3.82
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.67
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbutanoic acid
CID 117409702
3-(3,5-difluoro-2-hydroxyphenyl)-3-methylbutanoic acid
CID 117332087
3-(2-chloro-4,5-dimethylphenyl)-3-methylbutanoic acid
CID 115485104
3-(3-bromo-5-fluoro-2-hydroxyphenyl)-3-methylbutanoic acid
CID 117470099
2-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]propanoic acid
CID 117424985
2-(5-tert-butyl-3-chloro-2-hydroxyphenyl)acetic acid
CID 83899432
2-[1-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]cyclopropyl]acetic acid
CID 117475184
3-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-difluoropropanoic acid
CID 162738261
3-(2-chloro-3,4-difluorophenyl)-3-methylbutanoic acid
CID 117374834
3-(4-chloro-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-3-methylbutanoic acid
CID 117478182
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylbutanoic acid
CID 64701177
3-methyl-3-(2,4,5-trifluorophenyl)butanoic acid
CID 103304887

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]-3-methylbutanoic acid?
The IUPAC name of 3-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]-3-methylbutanoic acid (CID 117477877) is 3-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]-3-methylbutanoic acid.
What is the SMILES notation for 3-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]-3-methylbutanoic acid?
The canonical SMILES for 3-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]-3-methylbutanoic acid is CC(C)(CC(=O)O)c1cc(C(F)(F)F)cc(Cl)c1O.
What is the InChIKey of 3-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]-3-methylbutanoic acid?
The InChIKey is FUKCNZQVCHSIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3O3/c1-11(2,5-9(17)18)7-3-6(12(14,15)16)4-8(13)10(7)19/h3-4,19H,5H2,1-2H3,(H,17,18).
What are the key properties of 3-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]-3-methylbutanoic acid?
3-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]-3-methylbutanoic acid has a molecular weight of 296.67 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]-3-methylbutanoic acid is sourced from PubChem (CID 117477877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).