1-(chloromethyl)-1-ethyl-4-fluoropiperazine-1,4-diium

C7H16ClFN2+2 — CID 142808893

IUPAC1-(chloromethyl)-1-ethyl-4-fluoropiperazine-1,4-diium
SMILESCC[N+]1(CCl)CC[NH+](F)CC1
InChIInChI=1S/C7H15ClFN2/c1-2-11(7-8)5-3-10(9)4-6-11/h2-7H2,1H3/q+1/p+1
InChIKeyODODNDURVAMANA-UHFFFAOYSA-O
MW182.67 g/mol
LogP-0.20
Rot. Bonds2

About 1-(chloromethyl)-1-ethyl-4-fluoropiperazine-1,4-diium

1-(chloromethyl)-1-ethyl-4-fluoropiperazine-1,4-diium (PubChem CID 142808893) has the molecular formula C7H16ClFN2+2 and a molecular weight of 182.67 g/mol. Its IUPAC name is 1-(chloromethyl)-1-ethyl-4-fluoropiperazine-1,4-diium.

Molecular Properties

Compound Name1-(chloromethyl)-1-ethyl-4-fluoropiperazine-1,4-diium
PubChem CID142808893
Molecular FormulaC7H16ClFN2+2
Molecular Weight182.67 g/mol
Exact Mass182.10
IUPAC Name1-(chloromethyl)-1-ethyl-4-fluoropiperazine-1,4-diium
SMILESCC[N+]1(CCl)CC[NH+](F)CC1
InChIInChI=1S/C7H15ClFN2/c1-2-11(7-8)5-3-10(9)4-6-11/h2-7H2,1H3/q+1/p+1
InChIKeyODODNDURVAMANA-UHFFFAOYSA-O
XLogP-0.20
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.67
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'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 1-(chloromethyl)-1-ethyl-4-fluoropiperazine-1,4-diium?
The IUPAC name of 1-(chloromethyl)-1-ethyl-4-fluoropiperazine-1,4-diium (CID 142808893) is 1-(chloromethyl)-1-ethyl-4-fluoropiperazine-1,4-diium.
What is the SMILES notation for 1-(chloromethyl)-1-ethyl-4-fluoropiperazine-1,4-diium?
The canonical SMILES for 1-(chloromethyl)-1-ethyl-4-fluoropiperazine-1,4-diium is CC[N+]1(CCl)CC[NH+](F)CC1.
What is the InChIKey of 1-(chloromethyl)-1-ethyl-4-fluoropiperazine-1,4-diium?
The InChIKey is ODODNDURVAMANA-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H15ClFN2/c1-2-11(7-8)5-3-10(9)4-6-11/h2-7H2,1H3/q+1/p+1.
What are the key properties of 1-(chloromethyl)-1-ethyl-4-fluoropiperazine-1,4-diium?
1-(chloromethyl)-1-ethyl-4-fluoropiperazine-1,4-diium has a molecular weight of 182.67 g/mol, XLogP of -0.20, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-1-ethyl-4-fluoropiperazine-1,4-diium is sourced from PubChem (CID 142808893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).