2-[5-(1-fluoroethyl)-2-hydroxyphenyl]-2-methylpropanoic acid

C12H15FO3 — CID 84690452

IUPAC2-[5-(1-fluoroethyl)-2-hydroxyphenyl]-2-methylpropanoic acid
SMILESCC(F)c1ccc(O)c(C(C)(C)C(=O)O)c1
InChIInChI=1S/C12H15FO3/c1-7(13)8-4-5-10(14)9(6-8)12(2,3)11(15)16/h4-7,14H,1-3H3,(H,15,16)
InChIKeyYBDHORYELSWLEE-UHFFFAOYSA-N
MW226.25 g/mol
LogP2.78
Rot. Bonds3

About 2-[5-(1-fluoroethyl)-2-hydroxyphenyl]-2-methylpropanoic acid

2-[5-(1-fluoroethyl)-2-hydroxyphenyl]-2-methylpropanoic acid (PubChem CID 84690452) has the molecular formula C12H15FO3 and a molecular weight of 226.25 g/mol. Its IUPAC name is 2-[5-(1-fluoroethyl)-2-hydroxyphenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[5-(1-fluoroethyl)-2-hydroxyphenyl]-2-methylpropanoic acid
PubChem CID84690452
Molecular FormulaC12H15FO3
Molecular Weight226.25 g/mol
Exact Mass226.10
IUPAC Name2-[5-(1-fluoroethyl)-2-hydroxyphenyl]-2-methylpropanoic acid
SMILESCC(F)c1ccc(O)c(C(C)(C)C(=O)O)c1
InChIInChI=1S/C12H15FO3/c1-7(13)8-4-5-10(14)9(6-8)12(2,3)11(15)16/h4-7,14H,1-3H3,(H,15,16)
InChIKeyYBDHORYELSWLEE-UHFFFAOYSA-N
XLogP2.78
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-fluoroethyl)-2-hydroxyphenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[5-(1-fluoroethyl)-2-hydroxyphenyl]-2-methylpropanoic acid (CID 84690452) is 2-[5-(1-fluoroethyl)-2-hydroxyphenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[5-(1-fluoroethyl)-2-hydroxyphenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[5-(1-fluoroethyl)-2-hydroxyphenyl]-2-methylpropanoic acid is CC(F)c1ccc(O)c(C(C)(C)C(=O)O)c1.
What is the InChIKey of 2-[5-(1-fluoroethyl)-2-hydroxyphenyl]-2-methylpropanoic acid?
The InChIKey is YBDHORYELSWLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO3/c1-7(13)8-4-5-10(14)9(6-8)12(2,3)11(15)16/h4-7,14H,1-3H3,(H,15,16).
What are the key properties of 2-[5-(1-fluoroethyl)-2-hydroxyphenyl]-2-methylpropanoic acid?
2-[5-(1-fluoroethyl)-2-hydroxyphenyl]-2-methylpropanoic acid has a molecular weight of 226.25 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1-fluoroethyl)-2-hydroxyphenyl]-2-methylpropanoic acid is sourced from PubChem (CID 84690452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).