2-(3-fluoro-4-propan-2-yloxyphenyl)-2-methylpropanoic acid

C13H17FO3 — CID 82292742

IUPAC2-(3-fluoro-4-propan-2-yloxyphenyl)-2-methylpropanoic acid
SMILESCC(C)Oc1ccc(C(C)(C)C(=O)O)cc1F
InChIInChI=1S/C13H17FO3/c1-8(2)17-11-6-5-9(7-10(11)14)13(3,4)12(15)16/h5-8H,1-4H3,(H,15,16)
InChIKeyWCRGMECYLTUWSJ-UHFFFAOYSA-N
MW240.27 g/mol
LogP2.98
Rot. Bonds4

About 2-(3-fluoro-4-propan-2-yloxyphenyl)-2-methylpropanoic acid

2-(3-fluoro-4-propan-2-yloxyphenyl)-2-methylpropanoic acid (PubChem CID 82292742) has the molecular formula C13H17FO3 and a molecular weight of 240.27 g/mol. Its IUPAC name is 2-(3-fluoro-4-propan-2-yloxyphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(3-fluoro-4-propan-2-yloxyphenyl)-2-methylpropanoic acid
PubChem CID82292742
Molecular FormulaC13H17FO3
Molecular Weight240.27 g/mol
Exact Mass240.12
IUPAC Name2-(3-fluoro-4-propan-2-yloxyphenyl)-2-methylpropanoic acid
SMILESCC(C)Oc1ccc(C(C)(C)C(=O)O)cc1F
InChIInChI=1S/C13H17FO3/c1-8(2)17-11-6-5-9(7-10(11)14)13(3,4)12(15)16/h5-8H,1-4H3,(H,15,16)
InChIKeyWCRGMECYLTUWSJ-UHFFFAOYSA-N
XLogP2.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-propan-2-yloxyphenyl)-2-methylpropanoic acid?
The IUPAC name of 2-(3-fluoro-4-propan-2-yloxyphenyl)-2-methylpropanoic acid (CID 82292742) is 2-(3-fluoro-4-propan-2-yloxyphenyl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(3-fluoro-4-propan-2-yloxyphenyl)-2-methylpropanoic acid?
The canonical SMILES for 2-(3-fluoro-4-propan-2-yloxyphenyl)-2-methylpropanoic acid is CC(C)Oc1ccc(C(C)(C)C(=O)O)cc1F.
What is the InChIKey of 2-(3-fluoro-4-propan-2-yloxyphenyl)-2-methylpropanoic acid?
The InChIKey is WCRGMECYLTUWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO3/c1-8(2)17-11-6-5-9(7-10(11)14)13(3,4)12(15)16/h5-8H,1-4H3,(H,15,16).
What are the key properties of 2-(3-fluoro-4-propan-2-yloxyphenyl)-2-methylpropanoic acid?
2-(3-fluoro-4-propan-2-yloxyphenyl)-2-methylpropanoic acid has a molecular weight of 240.27 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-propan-2-yloxyphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 82292742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).