1-(4-fluorophenyl)-1-methylpiperazin-1-ium chloride

C11H16ClFN2 — CID 69099342

IUPAC1-(4-fluorophenyl)-1-methylpiperazin-1-ium chloride
SMILESC[N+]1(c2ccc(F)cc2)CCNCC1.[Cl-]
InChIInChI=1S/C11H16FN2.ClH/c1-14(8-6-13-7-9-14)11-4-2-10(12)3-5-11;/h2-5,13H,6-9H2,1H3;1H/q+1;/p-1
InChIKeyJTAVGTYGSYLJLB-UHFFFAOYSA-M
MW230.71 g/mol
LogP-1.63
Rot. Bonds1

About 1-(4-fluorophenyl)-1-methylpiperazin-1-ium chloride

1-(4-fluorophenyl)-1-methylpiperazin-1-ium chloride (PubChem CID 69099342) has the molecular formula C11H16ClFN2 and a molecular weight of 230.71 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-1-methylpiperazin-1-ium chloride.

Molecular Properties

Compound Name1-(4-fluorophenyl)-1-methylpiperazin-1-ium chloride
PubChem CID69099342
Molecular FormulaC11H16ClFN2
Molecular Weight230.71 g/mol
Exact Mass230.10
IUPAC Name1-(4-fluorophenyl)-1-methylpiperazin-1-ium chloride
SMILESC[N+]1(c2ccc(F)cc2)CCNCC1.[Cl-]
InChIInChI=1S/C11H16FN2.ClH/c1-14(8-6-13-7-9-14)11-4-2-10(12)3-5-11;/h2-5,13H,6-9H2,1H3;1H/q+1;/p-1
InChIKeyJTAVGTYGSYLJLB-UHFFFAOYSA-M
XLogP-1.63
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.71
LogP ≤ 5-1.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-1-methylpiperazin-1-ium chloride?
The IUPAC name of 1-(4-fluorophenyl)-1-methylpiperazin-1-ium chloride (CID 69099342) is 1-(4-fluorophenyl)-1-methylpiperazin-1-ium chloride.
What is the SMILES notation for 1-(4-fluorophenyl)-1-methylpiperazin-1-ium chloride?
The canonical SMILES for 1-(4-fluorophenyl)-1-methylpiperazin-1-ium chloride is C[N+]1(c2ccc(F)cc2)CCNCC1.[Cl-].
What is the InChIKey of 1-(4-fluorophenyl)-1-methylpiperazin-1-ium chloride?
The InChIKey is JTAVGTYGSYLJLB-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H16FN2.ClH/c1-14(8-6-13-7-9-14)11-4-2-10(12)3-5-11;/h2-5,13H,6-9H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(4-fluorophenyl)-1-methylpiperazin-1-ium chloride?
1-(4-fluorophenyl)-1-methylpiperazin-1-ium chloride has a molecular weight of 230.71 g/mol, XLogP of -1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-1-methylpiperazin-1-ium chloride is sourced from PubChem (CID 69099342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).