4-fluoro-1-hydroxy-1-propylpiperazin-1-ium

C7H16FN2O+ — CID 147772632

IUPAC4-fluoro-1-hydroxy-1-propylpiperazin-1-ium
SMILESCCC[N+]1(O)CCN(F)CC1
InChIInChI=1S/C7H16FN2O/c1-2-5-10(11)6-3-9(8)4-7-10/h11H,2-7H2,1H3/q+1
InChIKeyNXDOAJJYQXINHJ-UHFFFAOYSA-N
MW163.22 g/mol
LogP0.80
Rot. Bonds2

About 4-fluoro-1-hydroxy-1-propylpiperazin-1-ium

4-fluoro-1-hydroxy-1-propylpiperazin-1-ium (PubChem CID 147772632) has the molecular formula C7H16FN2O+ and a molecular weight of 163.22 g/mol. Its IUPAC name is 4-fluoro-1-hydroxy-1-propylpiperazin-1-ium.

Molecular Properties

Compound Name4-fluoro-1-hydroxy-1-propylpiperazin-1-ium
PubChem CID147772632
Molecular FormulaC7H16FN2O+
Molecular Weight163.22 g/mol
Exact Mass163.12
IUPAC Name4-fluoro-1-hydroxy-1-propylpiperazin-1-ium
SMILESCCC[N+]1(O)CCN(F)CC1
InChIInChI=1S/C7H16FN2O/c1-2-5-10(11)6-3-9(8)4-7-10/h11H,2-7H2,1H3/q+1
InChIKeyNXDOAJJYQXINHJ-UHFFFAOYSA-N
XLogP0.80
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-hydroxy-1-propylpiperazin-1-ium?
The IUPAC name of 4-fluoro-1-hydroxy-1-propylpiperazin-1-ium (CID 147772632) is 4-fluoro-1-hydroxy-1-propylpiperazin-1-ium.
What is the SMILES notation for 4-fluoro-1-hydroxy-1-propylpiperazin-1-ium?
The canonical SMILES for 4-fluoro-1-hydroxy-1-propylpiperazin-1-ium is CCC[N+]1(O)CCN(F)CC1.
What is the InChIKey of 4-fluoro-1-hydroxy-1-propylpiperazin-1-ium?
The InChIKey is NXDOAJJYQXINHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16FN2O/c1-2-5-10(11)6-3-9(8)4-7-10/h11H,2-7H2,1H3/q+1.
What are the key properties of 4-fluoro-1-hydroxy-1-propylpiperazin-1-ium?
4-fluoro-1-hydroxy-1-propylpiperazin-1-ium has a molecular weight of 163.22 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-hydroxy-1-propylpiperazin-1-ium is sourced from PubChem (CID 147772632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).