2-fluoro-N-methyl-1-piperazin-1-ylbut-2-en-1-imine

C9H16FN3 — CID 123530717

IUPAC2-fluoro-N-methyl-1-piperazin-1-ylbut-2-en-1-imine
SMILESCC=C(F)/C(=N\C)N1CCNCC1
InChIInChI=1S/C9H16FN3/c1-3-8(10)9(11-2)13-6-4-12-5-7-13/h3,12H,4-7H2,1-2H3/b8-3?,11-9+
InChIKeyYFHORVRABHPCIZ-IGCBAGMUSA-N
MW185.25 g/mol
LogP0.79
Rot. Bonds1

About 2-fluoro-N-methyl-1-piperazin-1-ylbut-2-en-1-imine

2-fluoro-N-methyl-1-piperazin-1-ylbut-2-en-1-imine (PubChem CID 123530717) has the molecular formula C9H16FN3 and a molecular weight of 185.25 g/mol. Its IUPAC name is 2-fluoro-N-methyl-1-piperazin-1-ylbut-2-en-1-imine.

Molecular Properties

Compound Name2-fluoro-N-methyl-1-piperazin-1-ylbut-2-en-1-imine
PubChem CID123530717
Molecular FormulaC9H16FN3
Molecular Weight185.25 g/mol
Exact Mass185.13
IUPAC Name2-fluoro-N-methyl-1-piperazin-1-ylbut-2-en-1-imine
SMILESCC=C(F)/C(=N\C)N1CCNCC1
InChIInChI=1S/C9H16FN3/c1-3-8(10)9(11-2)13-6-4-12-5-7-13/h3,12H,4-7H2,1-2H3/b8-3?,11-9+
InChIKeyYFHORVRABHPCIZ-IGCBAGMUSA-N
XLogP0.79
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(1-fluoroethenyl)-1-piperazin-1-ylprop-2-en-1-imine
CID 144288809
2-[4-[(E)-C-ethenyl-N-(1-fluoroethenyl)carbonimidoyl]piperazin-1-yl]ethanamine
CID 144288885
(Z)-N-ethenyl-1-piperazin-1-ylbut-2-en-1-imine
CID 67557751
N-methyl-1-piperazin-1-ylprop-2-en-1-imine
CID 123212426
2-[4-[(E)-C-ethenyl-N-(1-fluoroethenyl)carbonimidoyl]piperazin-1-yl]ethanamine;methane
CID 144288884
(Z)-N-methyl-1-piperazin-1-ylbut-2-en-1-imine
CID 153330724
ethane;N-methyl-1-piperazin-1-ylprop-2-en-1-imine
CID 171081334

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-methyl-1-piperazin-1-ylbut-2-en-1-imine?
The IUPAC name of 2-fluoro-N-methyl-1-piperazin-1-ylbut-2-en-1-imine (CID 123530717) is 2-fluoro-N-methyl-1-piperazin-1-ylbut-2-en-1-imine.
What is the SMILES notation for 2-fluoro-N-methyl-1-piperazin-1-ylbut-2-en-1-imine?
The canonical SMILES for 2-fluoro-N-methyl-1-piperazin-1-ylbut-2-en-1-imine is CC=C(F)/C(=N\C)N1CCNCC1.
What is the InChIKey of 2-fluoro-N-methyl-1-piperazin-1-ylbut-2-en-1-imine?
The InChIKey is YFHORVRABHPCIZ-IGCBAGMUSA-N. The full InChI is InChI=1S/C9H16FN3/c1-3-8(10)9(11-2)13-6-4-12-5-7-13/h3,12H,4-7H2,1-2H3/b8-3?,11-9+.
What are the key properties of 2-fluoro-N-methyl-1-piperazin-1-ylbut-2-en-1-imine?
2-fluoro-N-methyl-1-piperazin-1-ylbut-2-en-1-imine has a molecular weight of 185.25 g/mol, XLogP of 0.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-methyl-1-piperazin-1-ylbut-2-en-1-imine is sourced from PubChem (CID 123530717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).