3-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbutanoic acid

C12H13F3O3 — CID 117409702

IUPAC3-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C12H13F3O3/c1-11(2,6-10(17)18)8-4-3-7(5-9(8)16)12(13,14)15/h3-5,16H,6H2,1-2H3,(H,17,18)
InChIKeyCCSHZODRMSXYTB-UHFFFAOYSA-N
MW262.23 g/mol
LogP3.16
Rot. Bonds3

About 3-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbutanoic acid

3-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbutanoic acid (PubChem CID 117409702) has the molecular formula C12H13F3O3 and a molecular weight of 262.23 g/mol. Its IUPAC name is 3-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbutanoic acid
PubChem CID117409702
Molecular FormulaC12H13F3O3
Molecular Weight262.23 g/mol
Exact Mass262.08
IUPAC Name3-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C12H13F3O3/c1-11(2,6-10(17)18)8-4-3-7(5-9(8)16)12(13,14)15/h3-5,16H,6H2,1-2H3,(H,17,18)
InChIKeyCCSHZODRMSXYTB-UHFFFAOYSA-N
XLogP3.16
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]-3-methylbutanoic acid
CID 117477877
3-(3-fluoro-4-hydroxyphenyl)-3-methylbutanoic acid
CID 117302907
3-(2-fluoro-3,4-dihydroxyphenyl)-3-methylbutanoic acid
CID 117328479
3-(dimethylamino)-3-[4-(trifluoromethyl)phenyl]butanoic acid
CID 64526799
3-(2-chloro-3,4-difluorophenyl)-3-methylbutanoic acid
CID 117374834
3-(ethylamino)-3-[4-(trifluoromethyl)phenyl]butanoic acid
CID 65234264
3-methyl-3-(2,4,5-trifluorophenyl)butanoic acid
CID 103304887
3-(2-bromo-3-fluoro-4-methylphenyl)-3-methylbutanoic acid
CID 117466912
3-[3-(1,1-difluoroethyl)phenyl]-3-methylbutanoic acid
CID 117357567
3-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-3-methylbutanoic acid
CID 117410680
1-[2,5-bis(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-one
CID 146009239
3-methyl-3-[5-(trifluoromethyl)thiophen-2-yl]butanoic acid
CID 68906860

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbutanoic acid?
The IUPAC name of 3-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbutanoic acid (CID 117409702) is 3-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbutanoic acid.
What is the SMILES notation for 3-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbutanoic acid?
The canonical SMILES for 3-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbutanoic acid is CC(C)(CC(=O)O)c1ccc(C(F)(F)F)cc1O.
What is the InChIKey of 3-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbutanoic acid?
The InChIKey is CCSHZODRMSXYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O3/c1-11(2,6-10(17)18)8-4-3-7(5-9(8)16)12(13,14)15/h3-5,16H,6H2,1-2H3,(H,17,18).
What are the key properties of 3-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbutanoic acid?
3-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbutanoic acid has a molecular weight of 262.23 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbutanoic acid is sourced from PubChem (CID 117409702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).