3,3-difluoro-4-(4-methylpiperazin-1-yl)butanoic acid

C9H16F2N2O2 — CID 105478880

IUPAC3,3-difluoro-4-(4-methylpiperazin-1-yl)butanoic acid
SMILESCN1CCN(CC(F)(F)CC(=O)O)CC1
InChIInChI=1S/C9H16F2N2O2/c1-12-2-4-13(5-3-12)7-9(10,11)6-8(14)15/h2-7H2,1H3,(H,14,15)
InChIKeyPJIYVRBIHRTKJB-UHFFFAOYSA-N
MW222.23 g/mol
LogP0.34
Rot. Bonds4

About 3,3-difluoro-4-(4-methylpiperazin-1-yl)butanoic acid

3,3-difluoro-4-(4-methylpiperazin-1-yl)butanoic acid (PubChem CID 105478880) has the molecular formula C9H16F2N2O2 and a molecular weight of 222.23 g/mol. Its IUPAC name is 3,3-difluoro-4-(4-methylpiperazin-1-yl)butanoic acid.

Molecular Properties

Compound Name3,3-difluoro-4-(4-methylpiperazin-1-yl)butanoic acid
PubChem CID105478880
Molecular FormulaC9H16F2N2O2
Molecular Weight222.23 g/mol
Exact Mass222.12
IUPAC Name3,3-difluoro-4-(4-methylpiperazin-1-yl)butanoic acid
SMILESCN1CCN(CC(F)(F)CC(=O)O)CC1
InChIInChI=1S/C9H16F2N2O2/c1-12-2-4-13(5-3-12)7-9(10,11)6-8(14)15/h2-7H2,1H3,(H,14,15)
InChIKeyPJIYVRBIHRTKJB-UHFFFAOYSA-N
XLogP0.34
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.23
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-4-(4-methylpiperazin-1-yl)butanoic acid?
The IUPAC name of 3,3-difluoro-4-(4-methylpiperazin-1-yl)butanoic acid (CID 105478880) is 3,3-difluoro-4-(4-methylpiperazin-1-yl)butanoic acid.
What is the SMILES notation for 3,3-difluoro-4-(4-methylpiperazin-1-yl)butanoic acid?
The canonical SMILES for 3,3-difluoro-4-(4-methylpiperazin-1-yl)butanoic acid is CN1CCN(CC(F)(F)CC(=O)O)CC1.
What is the InChIKey of 3,3-difluoro-4-(4-methylpiperazin-1-yl)butanoic acid?
The InChIKey is PJIYVRBIHRTKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2N2O2/c1-12-2-4-13(5-3-12)7-9(10,11)6-8(14)15/h2-7H2,1H3,(H,14,15).
What are the key properties of 3,3-difluoro-4-(4-methylpiperazin-1-yl)butanoic acid?
3,3-difluoro-4-(4-methylpiperazin-1-yl)butanoic acid has a molecular weight of 222.23 g/mol, XLogP of 0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-4-(4-methylpiperazin-1-yl)butanoic acid is sourced from PubChem (CID 105478880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).