N-[(1Z,3E)-4-[3-(trifluoromethyl)piperazin-1-yl]buta-1,3-dienyl]ethanimine

C11H16F3N3 — CID 134406644

IUPACN-[(1Z,3E)-4-[3-(trifluoromethyl)piperazin-1-yl]buta-1,3-dienyl]ethanimine
SMILESC/C=N/C=C\C=C\N1CCNC(C(F)(F)F)C1
InChIInChI=1S/C11H16F3N3/c1-2-15-5-3-4-7-17-8-6-16-10(9-17)11(12,13)14/h2-5,7,10,16H,6,8-9H2,1H3/b5-3-,7-4+,15-2+
InChIKeyGVUZXAUNLANFFR-BSJOVPAGSA-N
MW247.26 g/mol
LogP1.94
Rot. Bonds3

About N-[(1Z,3E)-4-[3-(trifluoromethyl)piperazin-1-yl]buta-1,3-dienyl]ethanimine

N-[(1Z,3E)-4-[3-(trifluoromethyl)piperazin-1-yl]buta-1,3-dienyl]ethanimine (PubChem CID 134406644) has the molecular formula C11H16F3N3 and a molecular weight of 247.26 g/mol. Its IUPAC name is N-[(1Z,3E)-4-[3-(trifluoromethyl)piperazin-1-yl]buta-1,3-dienyl]ethanimine.

Molecular Properties

Compound NameN-[(1Z,3E)-4-[3-(trifluoromethyl)piperazin-1-yl]buta-1,3-dienyl]ethanimine
PubChem CID134406644
Molecular FormulaC11H16F3N3
Molecular Weight247.26 g/mol
Exact Mass247.13
IUPAC NameN-[(1Z,3E)-4-[3-(trifluoromethyl)piperazin-1-yl]buta-1,3-dienyl]ethanimine
SMILESC/C=N/C=C\C=C\N1CCNC(C(F)(F)F)C1
InChIInChI=1S/C11H16F3N3/c1-2-15-5-3-4-7-17-8-6-16-10(9-17)11(12,13)14/h2-5,7,10,16H,6,8-9H2,1H3/b5-3-,7-4+,15-2+
InChIKeyGVUZXAUNLANFFR-BSJOVPAGSA-N
XLogP1.94
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1Z,3E)-4-[3-(trifluoromethyl)piperazin-1-yl]buta-1,3-dienyl]ethanimine?
The IUPAC name of N-[(1Z,3E)-4-[3-(trifluoromethyl)piperazin-1-yl]buta-1,3-dienyl]ethanimine (CID 134406644) is N-[(1Z,3E)-4-[3-(trifluoromethyl)piperazin-1-yl]buta-1,3-dienyl]ethanimine.
What is the SMILES notation for N-[(1Z,3E)-4-[3-(trifluoromethyl)piperazin-1-yl]buta-1,3-dienyl]ethanimine?
The canonical SMILES for N-[(1Z,3E)-4-[3-(trifluoromethyl)piperazin-1-yl]buta-1,3-dienyl]ethanimine is C/C=N/C=C\C=C\N1CCNC(C(F)(F)F)C1.
What is the InChIKey of N-[(1Z,3E)-4-[3-(trifluoromethyl)piperazin-1-yl]buta-1,3-dienyl]ethanimine?
The InChIKey is GVUZXAUNLANFFR-BSJOVPAGSA-N. The full InChI is InChI=1S/C11H16F3N3/c1-2-15-5-3-4-7-17-8-6-16-10(9-17)11(12,13)14/h2-5,7,10,16H,6,8-9H2,1H3/b5-3-,7-4+,15-2+.
What are the key properties of N-[(1Z,3E)-4-[3-(trifluoromethyl)piperazin-1-yl]buta-1,3-dienyl]ethanimine?
N-[(1Z,3E)-4-[3-(trifluoromethyl)piperazin-1-yl]buta-1,3-dienyl]ethanimine has a molecular weight of 247.26 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,3E)-4-[3-(trifluoromethyl)piperazin-1-yl]buta-1,3-dienyl]ethanimine is sourced from PubChem (CID 134406644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).