3-hydroxy-2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]butanoic acid

C13H15F3O3 — CID 62396669

IUPAC3-hydroxy-2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]butanoic acid
SMILESCC(C)(C(=O)O)C(C)(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H15F3O3/c1-11(2,10(17)18)12(3,19)8-5-4-6-9(7-8)13(14,15)16/h4-7,19H,1-3H3,(H,17,18)
InChIKeyQISNFOIMTOTIID-UHFFFAOYSA-N
MW276.25 g/mol
LogP3.02
Rot. Bonds3

About 3-hydroxy-2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]butanoic acid

3-hydroxy-2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]butanoic acid (PubChem CID 62396669) has the molecular formula C13H15F3O3 and a molecular weight of 276.25 g/mol. Its IUPAC name is 3-hydroxy-2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]butanoic acid
PubChem CID62396669
Molecular FormulaC13H15F3O3
Molecular Weight276.25 g/mol
Exact Mass276.10
IUPAC Name3-hydroxy-2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]butanoic acid
SMILESCC(C)(C(=O)O)C(C)(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H15F3O3/c1-11(2,10(17)18)12(3,19)8-5-4-6-9(7-8)13(14,15)16/h4-7,19H,1-3H3,(H,17,18)
InChIKeyQISNFOIMTOTIID-UHFFFAOYSA-N
XLogP3.02
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]butanoic acid?
The IUPAC name of 3-hydroxy-2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]butanoic acid (CID 62396669) is 3-hydroxy-2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]butanoic acid.
What is the SMILES notation for 3-hydroxy-2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]butanoic acid?
The canonical SMILES for 3-hydroxy-2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]butanoic acid is CC(C)(C(=O)O)C(C)(O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-hydroxy-2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]butanoic acid?
The InChIKey is QISNFOIMTOTIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O3/c1-11(2,10(17)18)12(3,19)8-5-4-6-9(7-8)13(14,15)16/h4-7,19H,1-3H3,(H,17,18).
What are the key properties of 3-hydroxy-2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]butanoic acid?
3-hydroxy-2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]butanoic acid has a molecular weight of 276.25 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]butanoic acid is sourced from PubChem (CID 62396669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).