2-methyl-2-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propanoic acid

C12H13F3O3 — CID 84738339

IUPAC2-methyl-2-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propanoic acid
SMILESCC(C)(C(=O)O)c1ccccc1C(O)C(F)(F)F
InChIInChI=1S/C12H13F3O3/c1-11(2,10(17)18)8-6-4-3-5-7(8)9(16)12(13,14)15/h3-6,9,16H,1-2H3,(H,17,18)
InChIKeyULBVRRUEZQKOQU-UHFFFAOYSA-N
MW262.23 g/mol
LogP2.64
Rot. Bonds3

About 2-methyl-2-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propanoic acid

2-methyl-2-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propanoic acid (PubChem CID 84738339) has the molecular formula C12H13F3O3 and a molecular weight of 262.23 g/mol. Its IUPAC name is 2-methyl-2-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propanoic acid
PubChem CID84738339
Molecular FormulaC12H13F3O3
Molecular Weight262.23 g/mol
Exact Mass262.08
IUPAC Name2-methyl-2-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propanoic acid
SMILESCC(C)(C(=O)O)c1ccccc1C(O)C(F)(F)F
InChIInChI=1S/C12H13F3O3/c1-11(2,10(17)18)8-6-4-3-5-7(8)9(16)12(13,14)15/h3-6,9,16H,1-2H3,(H,17,18)
InChIKeyULBVRRUEZQKOQU-UHFFFAOYSA-N
XLogP2.64
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 ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-2-[2-(1,2,2-trifluoroethyl)phenyl]propanoic acid
CID 84728614
2-methyl-2-[2-(1,1,2,2-tetrafluoroethyl)phenyl]propanoic acid
CID 84729711
2-[3-(difluoromethyl)-2-fluorophenyl]-2-methylpropanoic acid
CID 165489781
sodium;2-(2-fluorophenyl)-2-methylpropanoic acid;hydride
CID 173208060
2-methyl-1-[2-(trifluoromethyl)phenyl]propane-1,2-diol
CID 103448986
1-[2-(trifluoromethyl)phenyl]ethyl hydrogen carbonate
CID 67316617
2-methyl-2-methylsulfonyl-1-[2-(trifluoromethyl)phenyl]propan-1-ol
CID 115795993
tert-butyl N-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamate
CID 22279063
2-methyl-2-(2-nitrosophenyl)propanoic acid
CID 130121803
2,2,3-trifluoro-3-(2-hydroxyphenyl)butanoic acid
CID 105493906
1-(2-amino-3-methylphenyl)-2,2,2-trifluoroethanol
CID 105457010
2-(2-tert-butylphenyl)-2-fluoroacetic acid
CID 105425453

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propanoic acid?
The IUPAC name of 2-methyl-2-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propanoic acid (CID 84738339) is 2-methyl-2-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propanoic acid is CC(C)(C(=O)O)c1ccccc1C(O)C(F)(F)F.
What is the InChIKey of 2-methyl-2-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propanoic acid?
The InChIKey is ULBVRRUEZQKOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O3/c1-11(2,10(17)18)8-6-4-3-5-7(8)9(16)12(13,14)15/h3-6,9,16H,1-2H3,(H,17,18).
What are the key properties of 2-methyl-2-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propanoic acid?
2-methyl-2-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propanoic acid has a molecular weight of 262.23 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propanoic acid is sourced from PubChem (CID 84738339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).