3-[3-(difluoromethyl)-2-hydroxy-5-methylphenyl]butanoic acid

C12H14F2O3 — CID 84704398

IUPAC3-[3-(difluoromethyl)-2-hydroxy-5-methylphenyl]butanoic acid
SMILESCc1cc(C(F)F)c(O)c(C(C)CC(=O)O)c1
InChIInChI=1S/C12H14F2O3/c1-6-3-8(7(2)5-10(15)16)11(17)9(4-6)12(13)14/h3-4,7,12,17H,5H2,1-2H3,(H,15,16)
InChIKeyJFOUPXLPPLYBBS-UHFFFAOYSA-N
MW244.24 g/mol
LogP3.22
Rot. Bonds4

About 3-[3-(difluoromethyl)-2-hydroxy-5-methylphenyl]butanoic acid

3-[3-(difluoromethyl)-2-hydroxy-5-methylphenyl]butanoic acid (PubChem CID 84704398) has the molecular formula C12H14F2O3 and a molecular weight of 244.24 g/mol. Its IUPAC name is 3-[3-(difluoromethyl)-2-hydroxy-5-methylphenyl]butanoic acid.

Molecular Properties

Compound Name3-[3-(difluoromethyl)-2-hydroxy-5-methylphenyl]butanoic acid
PubChem CID84704398
Molecular FormulaC12H14F2O3
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Name3-[3-(difluoromethyl)-2-hydroxy-5-methylphenyl]butanoic acid
SMILESCc1cc(C(F)F)c(O)c(C(C)CC(=O)O)c1
InChIInChI=1S/C12H14F2O3/c1-6-3-8(7(2)5-10(15)16)11(17)9(4-6)12(13)14/h3-4,7,12,17H,5H2,1-2H3,(H,15,16)
InChIKeyJFOUPXLPPLYBBS-UHFFFAOYSA-N
XLogP3.22
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[5-(difluoromethyl)-2-methylphenyl]butanoic acid
CID 84691802
3-(2,4,5-trimethylphenyl)butanoic acid
CID 4206732
3-[3-(difluoromethyl)-2-hydroxy-5-methylphenyl]-2,2-dimethylpropanoic acid
CID 117398979
3-[5-(difluoromethyl)-2-fluorophenyl]butanoic acid
CID 84695361
3-[2-hydroxy-3-(trifluoromethyl)phenyl]butanoic acid
CID 84706479
3-(2-fluoro-4,6-dimethylphenyl)butanoic acid
CID 84781229
3-[2-(difluoromethyl)-3-fluorophenyl]butanoic acid
CID 84695364
3-(2,5-dimethyl-1H-pyrrol-3-yl)butanoic acid
CID 82490702
3-[3-(difluoromethyl)-2-hydroxy-5-propan-2-ylphenyl]butanal
CID 117394047
2-(difluoromethyl)-4,6-dimethylbenzoic acid
CID 131256404
2-(1-aminopropan-2-yl)-6-(difluoromethyl)-4-propan-2-ylphenol
CID 117359962
2-hydroxy-5-methyl-3-octan-2-ylbenzoic acid
CID 22256255

Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethyl)-2-hydroxy-5-methylphenyl]butanoic acid?
The IUPAC name of 3-[3-(difluoromethyl)-2-hydroxy-5-methylphenyl]butanoic acid (CID 84704398) is 3-[3-(difluoromethyl)-2-hydroxy-5-methylphenyl]butanoic acid.
What is the SMILES notation for 3-[3-(difluoromethyl)-2-hydroxy-5-methylphenyl]butanoic acid?
The canonical SMILES for 3-[3-(difluoromethyl)-2-hydroxy-5-methylphenyl]butanoic acid is Cc1cc(C(F)F)c(O)c(C(C)CC(=O)O)c1.
What is the InChIKey of 3-[3-(difluoromethyl)-2-hydroxy-5-methylphenyl]butanoic acid?
The InChIKey is JFOUPXLPPLYBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O3/c1-6-3-8(7(2)5-10(15)16)11(17)9(4-6)12(13)14/h3-4,7,12,17H,5H2,1-2H3,(H,15,16).
What are the key properties of 3-[3-(difluoromethyl)-2-hydroxy-5-methylphenyl]butanoic acid?
3-[3-(difluoromethyl)-2-hydroxy-5-methylphenyl]butanoic acid has a molecular weight of 244.24 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethyl)-2-hydroxy-5-methylphenyl]butanoic acid is sourced from PubChem (CID 84704398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).