3-[4-(2,2-difluoroethyl)piperazin-1-yl]propanoic acid

C9H16F2N2O2 — CID 60922292

IUPAC3-[4-(2,2-difluoroethyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(CC(F)F)CC1
InChIInChI=1S/C9H16F2N2O2/c10-8(11)7-13-5-3-12(4-6-13)2-1-9(14)15/h8H,1-7H2,(H,14,15)
InChIKeyMZHLPNPFMCACAY-UHFFFAOYSA-N
MW222.23 g/mol
LogP0.34
Rot. Bonds5

About 3-[4-(2,2-difluoroethyl)piperazin-1-yl]propanoic acid

3-[4-(2,2-difluoroethyl)piperazin-1-yl]propanoic acid (PubChem CID 60922292) has the molecular formula C9H16F2N2O2 and a molecular weight of 222.23 g/mol. Its IUPAC name is 3-[4-(2,2-difluoroethyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2,2-difluoroethyl)piperazin-1-yl]propanoic acid
PubChem CID60922292
Molecular FormulaC9H16F2N2O2
Molecular Weight222.23 g/mol
Exact Mass222.12
IUPAC Name3-[4-(2,2-difluoroethyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(CC(F)F)CC1
InChIInChI=1S/C9H16F2N2O2/c10-8(11)7-13-5-3-12(4-6-13)2-1-9(14)15/h8H,1-7H2,(H,14,15)
InChIKeyMZHLPNPFMCACAY-UHFFFAOYSA-N
XLogP0.34
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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-[4-(2,2-difluoroethyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(2,2-difluoroethyl)piperazin-1-yl]propanoic acid (CID 60922292) is 3-[4-(2,2-difluoroethyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(2,2-difluoroethyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(2,2-difluoroethyl)piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(CC(F)F)CC1.
What is the InChIKey of 3-[4-(2,2-difluoroethyl)piperazin-1-yl]propanoic acid?
The InChIKey is MZHLPNPFMCACAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2N2O2/c10-8(11)7-13-5-3-12(4-6-13)2-1-9(14)15/h8H,1-7H2,(H,14,15).
What are the key properties of 3-[4-(2,2-difluoroethyl)piperazin-1-yl]propanoic acid?
3-[4-(2,2-difluoroethyl)piperazin-1-yl]propanoic acid has a molecular weight of 222.23 g/mol, XLogP of 0.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2-difluoroethyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 60922292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).