1-[(2E)-2-butylidenepiperazin-1-yl]-2,2,2-trifluoro-N-methylethanimine

C11H18F3N3 — CID 121478411

IUPAC1-[(2E)-2-butylidenepiperazin-1-yl]-2,2,2-trifluoro-N-methylethanimine
SMILESCCC/C=C1\CNCCN1/C(=N/C)C(F)(F)F
InChIInChI=1S/C11H18F3N3/c1-3-4-5-9-8-16-6-7-17(9)10(15-2)11(12,13)14/h5,16H,3-4,6-8H2,1-2H3/b9-5+,15-10+
InChIKeyUAGQNZQMPSXLPC-DXAKAWOZSA-N
MW249.28 g/mol
LogP2.17
Rot. Bonds2

About 1-[(2E)-2-butylidenepiperazin-1-yl]-2,2,2-trifluoro-N-methylethanimine

1-[(2E)-2-butylidenepiperazin-1-yl]-2,2,2-trifluoro-N-methylethanimine (PubChem CID 121478411) has the molecular formula C11H18F3N3 and a molecular weight of 249.28 g/mol. Its IUPAC name is 1-[(2E)-2-butylidenepiperazin-1-yl]-2,2,2-trifluoro-N-methylethanimine.

Molecular Properties

Compound Name1-[(2E)-2-butylidenepiperazin-1-yl]-2,2,2-trifluoro-N-methylethanimine
PubChem CID121478411
Molecular FormulaC11H18F3N3
Molecular Weight249.28 g/mol
Exact Mass249.15
IUPAC Name1-[(2E)-2-butylidenepiperazin-1-yl]-2,2,2-trifluoro-N-methylethanimine
SMILESCCC/C=C1\CNCCN1/C(=N/C)C(F)(F)F
InChIInChI=1S/C11H18F3N3/c1-3-4-5-9-8-16-6-7-17(9)10(15-2)11(12,13)14/h5,16H,3-4,6-8H2,1-2H3/b9-5+,15-10+
InChIKeyUAGQNZQMPSXLPC-DXAKAWOZSA-N
XLogP2.17
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 52.17
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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Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-2-butylidenepiperazin-1-yl]-2,2,2-trifluoro-N-methylethanimine?
The IUPAC name of 1-[(2E)-2-butylidenepiperazin-1-yl]-2,2,2-trifluoro-N-methylethanimine (CID 121478411) is 1-[(2E)-2-butylidenepiperazin-1-yl]-2,2,2-trifluoro-N-methylethanimine.
What is the SMILES notation for 1-[(2E)-2-butylidenepiperazin-1-yl]-2,2,2-trifluoro-N-methylethanimine?
The canonical SMILES for 1-[(2E)-2-butylidenepiperazin-1-yl]-2,2,2-trifluoro-N-methylethanimine is CCC/C=C1\CNCCN1/C(=N/C)C(F)(F)F.
What is the InChIKey of 1-[(2E)-2-butylidenepiperazin-1-yl]-2,2,2-trifluoro-N-methylethanimine?
The InChIKey is UAGQNZQMPSXLPC-DXAKAWOZSA-N. The full InChI is InChI=1S/C11H18F3N3/c1-3-4-5-9-8-16-6-7-17(9)10(15-2)11(12,13)14/h5,16H,3-4,6-8H2,1-2H3/b9-5+,15-10+.
What are the key properties of 1-[(2E)-2-butylidenepiperazin-1-yl]-2,2,2-trifluoro-N-methylethanimine?
1-[(2E)-2-butylidenepiperazin-1-yl]-2,2,2-trifluoro-N-methylethanimine has a molecular weight of 249.28 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-2-butylidenepiperazin-1-yl]-2,2,2-trifluoro-N-methylethanimine is sourced from PubChem (CID 121478411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).