3-[2-hydroxy-6-(trifluoromethyl)phenyl]butanoic acid

C11H11F3O3 — CID 84706475

IUPAC3-[2-hydroxy-6-(trifluoromethyl)phenyl]butanoic acid
SMILESCC(CC(=O)O)c1c(O)cccc1C(F)(F)F
InChIInChI=1S/C11H11F3O3/c1-6(5-9(16)17)10-7(11(12,13)14)3-2-4-8(10)15/h2-4,6,15H,5H2,1H3,(H,16,17)
InChIKeyNUKDFTLLODFZTG-UHFFFAOYSA-N
MW248.20 g/mol
LogP2.99
Rot. Bonds3

About 3-[2-hydroxy-6-(trifluoromethyl)phenyl]butanoic acid

3-[2-hydroxy-6-(trifluoromethyl)phenyl]butanoic acid (PubChem CID 84706475) has the molecular formula C11H11F3O3 and a molecular weight of 248.20 g/mol. Its IUPAC name is 3-[2-hydroxy-6-(trifluoromethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name3-[2-hydroxy-6-(trifluoromethyl)phenyl]butanoic acid
PubChem CID84706475
Molecular FormulaC11H11F3O3
Molecular Weight248.20 g/mol
Exact Mass248.07
IUPAC Name3-[2-hydroxy-6-(trifluoromethyl)phenyl]butanoic acid
SMILESCC(CC(=O)O)c1c(O)cccc1C(F)(F)F
InChIInChI=1S/C11H11F3O3/c1-6(5-9(16)17)10-7(11(12,13)14)3-2-4-8(10)15/h2-4,6,15H,5H2,1H3,(H,16,17)
InChIKeyNUKDFTLLODFZTG-UHFFFAOYSA-N
XLogP2.99
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-6-(trifluoromethyl)phenyl]butanoic acid?
The IUPAC name of 3-[2-hydroxy-6-(trifluoromethyl)phenyl]butanoic acid (CID 84706475) is 3-[2-hydroxy-6-(trifluoromethyl)phenyl]butanoic acid.
What is the SMILES notation for 3-[2-hydroxy-6-(trifluoromethyl)phenyl]butanoic acid?
The canonical SMILES for 3-[2-hydroxy-6-(trifluoromethyl)phenyl]butanoic acid is CC(CC(=O)O)c1c(O)cccc1C(F)(F)F.
What is the InChIKey of 3-[2-hydroxy-6-(trifluoromethyl)phenyl]butanoic acid?
The InChIKey is NUKDFTLLODFZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O3/c1-6(5-9(16)17)10-7(11(12,13)14)3-2-4-8(10)15/h2-4,6,15H,5H2,1H3,(H,16,17).
What are the key properties of 3-[2-hydroxy-6-(trifluoromethyl)phenyl]butanoic acid?
3-[2-hydroxy-6-(trifluoromethyl)phenyl]butanoic acid has a molecular weight of 248.20 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-6-(trifluoromethyl)phenyl]butanoic acid is sourced from PubChem (CID 84706475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).