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

C11H11F3O3 — CID 84706479

IUPAC3-[2-hydroxy-3-(trifluoromethyl)phenyl]butanoic acid
SMILESCC(CC(=O)O)c1cccc(C(F)(F)F)c1O
InChIInChI=1S/C11H11F3O3/c1-6(5-9(15)16)7-3-2-4-8(10(7)17)11(12,13)14/h2-4,6,17H,5H2,1H3,(H,15,16)
InChIKeyHQNZPVIMKWTTEH-UHFFFAOYSA-N
MW248.20 g/mol
LogP2.99
Rot. Bonds3

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

3-[2-hydroxy-3-(trifluoromethyl)phenyl]butanoic acid (PubChem CID 84706479) has the molecular formula C11H11F3O3 and a molecular weight of 248.20 g/mol. Its IUPAC name is 3-[2-hydroxy-3-(trifluoromethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name3-[2-hydroxy-3-(trifluoromethyl)phenyl]butanoic acid
PubChem CID84706479
Molecular FormulaC11H11F3O3
Molecular Weight248.20 g/mol
Exact Mass248.07
IUPAC Name3-[2-hydroxy-3-(trifluoromethyl)phenyl]butanoic acid
SMILESCC(CC(=O)O)c1cccc(C(F)(F)F)c1O
InChIInChI=1S/C11H11F3O3/c1-6(5-9(15)16)7-3-2-4-8(10(7)17)11(12,13)14/h2-4,6,17H,5H2,1H3,(H,15,16)
InChIKeyHQNZPVIMKWTTEH-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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Related Compounds

3-amino-3-[2-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid
CID 84706912
2-butan-2-yl-6-(trifluoromethyl)phenol
CID 10214490
3-[3-[2-(trifluoromethyl)phenyl]butanoylamino]butanoic acid
CID 119221373
(3S)-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoic acid
CID 94425338
3-[2-(trifluoromethyl)phenyl]pentanedioic acid
CID 66618920
(3S)-3-amino-3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoic acid
CID 93491216
3-naphthalen-1-ylbutanoic acid
CID 43211329
3-[2-(difluoromethyl)-3-fluorophenyl]butanoic acid
CID 84695364
3-[3-fluoro-2-(fluoromethyl)phenyl]butanoic acid
CID 84680186
4-amino-4-methyl-3-[2-(trifluoromethyl)phenyl]pentanoic acid
CID 66089774
2-[(1R)-1-amino-2-hydroxyethyl]-6-(trifluoromethyl)phenol
CID 66514473
2-[(1S)-1,2-diaminoethyl]-6-(trifluoromethyl)phenol
CID 66517650

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-(trifluoromethyl)phenyl]butanoic acid?
The IUPAC name of 3-[2-hydroxy-3-(trifluoromethyl)phenyl]butanoic acid (CID 84706479) is 3-[2-hydroxy-3-(trifluoromethyl)phenyl]butanoic acid.
What is the SMILES notation for 3-[2-hydroxy-3-(trifluoromethyl)phenyl]butanoic acid?
The canonical SMILES for 3-[2-hydroxy-3-(trifluoromethyl)phenyl]butanoic acid is CC(CC(=O)O)c1cccc(C(F)(F)F)c1O.
What is the InChIKey of 3-[2-hydroxy-3-(trifluoromethyl)phenyl]butanoic acid?
The InChIKey is HQNZPVIMKWTTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O3/c1-6(5-9(15)16)7-3-2-4-8(10(7)17)11(12,13)14/h2-4,6,17H,5H2,1H3,(H,15,16).
What are the key properties of 3-[2-hydroxy-3-(trifluoromethyl)phenyl]butanoic acid?
3-[2-hydroxy-3-(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-3-(trifluoromethyl)phenyl]butanoic acid is sourced from PubChem (CID 84706479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).