2-(5-fluoro-1H-inden-2-yl)-3-methylbutanoic acid

C14H15FO2 — CID 23347075

IUPAC2-(5-fluoro-1H-inden-2-yl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)C1=Cc2cc(F)ccc2C1
InChIInChI=1S/C14H15FO2/c1-8(2)13(14(16)17)11-5-9-3-4-12(15)7-10(9)6-11/h3-4,6-8,13H,5H2,1-2H3,(H,16,17)
InChIKeyVPJBYSAANOIZIF-UHFFFAOYSA-N
MW234.27 g/mol
LogP3.12
Rot. Bonds3

About 2-(5-fluoro-1H-inden-2-yl)-3-methylbutanoic acid

2-(5-fluoro-1H-inden-2-yl)-3-methylbutanoic acid (PubChem CID 23347075) has the molecular formula C14H15FO2 and a molecular weight of 234.27 g/mol. Its IUPAC name is 2-(5-fluoro-1H-inden-2-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(5-fluoro-1H-inden-2-yl)-3-methylbutanoic acid
PubChem CID23347075
Molecular FormulaC14H15FO2
Molecular Weight234.27 g/mol
Exact Mass234.11
IUPAC Name2-(5-fluoro-1H-inden-2-yl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)C1=Cc2cc(F)ccc2C1
InChIInChI=1S/C14H15FO2/c1-8(2)13(14(16)17)11-5-9-3-4-12(15)7-10(9)6-11/h3-4,6-8,13H,5H2,1-2H3,(H,16,17)
InChIKeyVPJBYSAANOIZIF-UHFFFAOYSA-N
XLogP3.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-1H-inden-2-yl)-3-methylbutanoic acid?
The IUPAC name of 2-(5-fluoro-1H-inden-2-yl)-3-methylbutanoic acid (CID 23347075) is 2-(5-fluoro-1H-inden-2-yl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(5-fluoro-1H-inden-2-yl)-3-methylbutanoic acid?
The canonical SMILES for 2-(5-fluoro-1H-inden-2-yl)-3-methylbutanoic acid is CC(C)C(C(=O)O)C1=Cc2cc(F)ccc2C1.
What is the InChIKey of 2-(5-fluoro-1H-inden-2-yl)-3-methylbutanoic acid?
The InChIKey is VPJBYSAANOIZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FO2/c1-8(2)13(14(16)17)11-5-9-3-4-12(15)7-10(9)6-11/h3-4,6-8,13H,5H2,1-2H3,(H,16,17).
What are the key properties of 2-(5-fluoro-1H-inden-2-yl)-3-methylbutanoic acid?
2-(5-fluoro-1H-inden-2-yl)-3-methylbutanoic acid has a molecular weight of 234.27 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-1H-inden-2-yl)-3-methylbutanoic acid is sourced from PubChem (CID 23347075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).