3-(4-fluorophenyl)-3-methylbutanoic acid

C11H13FO2 — CID 23293615

IUPAC3-(4-fluorophenyl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C11H13FO2/c1-11(2,7-10(13)14)8-3-5-9(12)6-4-8/h3-6H,7H2,1-2H3,(H,13,14)
InChIKeyHDBUHVALFKKGSF-UHFFFAOYSA-N
MW196.22 g/mol
LogP2.58
Rot. Bonds3

About 3-(4-fluorophenyl)-3-methylbutanoic acid

3-(4-fluorophenyl)-3-methylbutanoic acid (PubChem CID 23293615) has the molecular formula C11H13FO2 and a molecular weight of 196.22 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-methylbutanoic acid
PubChem CID23293615
Molecular FormulaC11H13FO2
Molecular Weight196.22 g/mol
Exact Mass196.09
IUPAC Name3-(4-fluorophenyl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C11H13FO2/c1-11(2,7-10(13)14)8-3-5-9(12)6-4-8/h3-6H,7H2,1-2H3,(H,13,14)
InChIKeyHDBUHVALFKKGSF-UHFFFAOYSA-N
XLogP2.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-3-methylbutanoic acid?
The IUPAC name of 3-(4-fluorophenyl)-3-methylbutanoic acid (CID 23293615) is 3-(4-fluorophenyl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-3-methylbutanoic acid?
The canonical SMILES for 3-(4-fluorophenyl)-3-methylbutanoic acid is CC(C)(CC(=O)O)c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-3-methylbutanoic acid?
The InChIKey is HDBUHVALFKKGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO2/c1-11(2,7-10(13)14)8-3-5-9(12)6-4-8/h3-6H,7H2,1-2H3,(H,13,14).
What are the key properties of 3-(4-fluorophenyl)-3-methylbutanoic acid?
3-(4-fluorophenyl)-3-methylbutanoic acid has a molecular weight of 196.22 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-3-methylbutanoic acid is sourced from PubChem (CID 23293615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).