3-fluoro-3-methyl-4-(4-methylpiperazin-1-yl)butanoic acid

C10H19FN2O2 — CID 105472580

IUPAC3-fluoro-3-methyl-4-(4-methylpiperazin-1-yl)butanoic acid
SMILESCN1CCN(CC(C)(F)CC(=O)O)CC1
InChIInChI=1S/C10H19FN2O2/c1-10(11,7-9(14)15)8-13-5-3-12(2)4-6-13/h3-8H2,1-2H3,(H,14,15)
InChIKeyVUUFGDSUBVHIDA-UHFFFAOYSA-N
MW218.27 g/mol
LogP0.44
Rot. Bonds4

About 3-fluoro-3-methyl-4-(4-methylpiperazin-1-yl)butanoic acid

3-fluoro-3-methyl-4-(4-methylpiperazin-1-yl)butanoic acid (PubChem CID 105472580) has the molecular formula C10H19FN2O2 and a molecular weight of 218.27 g/mol. Its IUPAC name is 3-fluoro-3-methyl-4-(4-methylpiperazin-1-yl)butanoic acid.

Molecular Properties

Compound Name3-fluoro-3-methyl-4-(4-methylpiperazin-1-yl)butanoic acid
PubChem CID105472580
Molecular FormulaC10H19FN2O2
Molecular Weight218.27 g/mol
Exact Mass218.14
IUPAC Name3-fluoro-3-methyl-4-(4-methylpiperazin-1-yl)butanoic acid
SMILESCN1CCN(CC(C)(F)CC(=O)O)CC1
InChIInChI=1S/C10H19FN2O2/c1-10(11,7-9(14)15)8-13-5-3-12(2)4-6-13/h3-8H2,1-2H3,(H,14,15)
InChIKeyVUUFGDSUBVHIDA-UHFFFAOYSA-N
XLogP0.44
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-3-methyl-4-(4-methylpiperazin-1-yl)butanoic acid?
The IUPAC name of 3-fluoro-3-methyl-4-(4-methylpiperazin-1-yl)butanoic acid (CID 105472580) is 3-fluoro-3-methyl-4-(4-methylpiperazin-1-yl)butanoic acid.
What is the SMILES notation for 3-fluoro-3-methyl-4-(4-methylpiperazin-1-yl)butanoic acid?
The canonical SMILES for 3-fluoro-3-methyl-4-(4-methylpiperazin-1-yl)butanoic acid is CN1CCN(CC(C)(F)CC(=O)O)CC1.
What is the InChIKey of 3-fluoro-3-methyl-4-(4-methylpiperazin-1-yl)butanoic acid?
The InChIKey is VUUFGDSUBVHIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19FN2O2/c1-10(11,7-9(14)15)8-13-5-3-12(2)4-6-13/h3-8H2,1-2H3,(H,14,15).
What are the key properties of 3-fluoro-3-methyl-4-(4-methylpiperazin-1-yl)butanoic acid?
3-fluoro-3-methyl-4-(4-methylpiperazin-1-yl)butanoic acid has a molecular weight of 218.27 g/mol, XLogP of 0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3-methyl-4-(4-methylpiperazin-1-yl)butanoic acid is sourced from PubChem (CID 105472580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).