N-[(1E,3E)-4-methyl-5-piperidin-4-yl-1-(trifluoromethoxy)penta-1,3-dienyl]methanimine

C13H19F3N2O — CID 170068978

IUPACN-[(1E,3E)-4-methyl-5-piperidin-4-yl-1-(trifluoromethoxy)penta-1,3-dienyl]methanimine
SMILESC=N/C(=C\C=C(/C)CC1CCNCC1)OC(F)(F)F
InChIInChI=1S/C13H19F3N2O/c1-10(9-11-5-7-18-8-6-11)3-4-12(17-2)19-13(14,15)16/h3-4,11,18H,2,5-9H2,1H3/b10-3+,12-4+
InChIKeyKNRORQFKDXSMEU-FCNOOXGGSA-N
MW276.30 g/mol
LogP3.40
Rot. Bonds5

About N-[(1E,3E)-4-methyl-5-piperidin-4-yl-1-(trifluoromethoxy)penta-1,3-dienyl]methanimine

N-[(1E,3E)-4-methyl-5-piperidin-4-yl-1-(trifluoromethoxy)penta-1,3-dienyl]methanimine (PubChem CID 170068978) has the molecular formula C13H19F3N2O and a molecular weight of 276.30 g/mol. Its IUPAC name is N-[(1E,3E)-4-methyl-5-piperidin-4-yl-1-(trifluoromethoxy)penta-1,3-dienyl]methanimine.

Molecular Properties

Compound NameN-[(1E,3E)-4-methyl-5-piperidin-4-yl-1-(trifluoromethoxy)penta-1,3-dienyl]methanimine
PubChem CID170068978
Molecular FormulaC13H19F3N2O
Molecular Weight276.30 g/mol
Exact Mass276.14
IUPAC NameN-[(1E,3E)-4-methyl-5-piperidin-4-yl-1-(trifluoromethoxy)penta-1,3-dienyl]methanimine
SMILESC=N/C(=C\C=C(/C)CC1CCNCC1)OC(F)(F)F
InChIInChI=1S/C13H19F3N2O/c1-10(9-11-5-7-18-8-6-11)3-4-12(17-2)19-13(14,15)16/h3-4,11,18H,2,5-9H2,1H3/b10-3+,12-4+
InChIKeyKNRORQFKDXSMEU-FCNOOXGGSA-N
XLogP3.40
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-[(1E,3E)-4-methyl-5-piperidin-4-yl-1-(trifluoromethoxy)penta-1,3-dienyl]methanimine?
The IUPAC name of N-[(1E,3E)-4-methyl-5-piperidin-4-yl-1-(trifluoromethoxy)penta-1,3-dienyl]methanimine (CID 170068978) is N-[(1E,3E)-4-methyl-5-piperidin-4-yl-1-(trifluoromethoxy)penta-1,3-dienyl]methanimine.
What is the SMILES notation for N-[(1E,3E)-4-methyl-5-piperidin-4-yl-1-(trifluoromethoxy)penta-1,3-dienyl]methanimine?
The canonical SMILES for N-[(1E,3E)-4-methyl-5-piperidin-4-yl-1-(trifluoromethoxy)penta-1,3-dienyl]methanimine is C=N/C(=C\C=C(/C)CC1CCNCC1)OC(F)(F)F.
What is the InChIKey of N-[(1E,3E)-4-methyl-5-piperidin-4-yl-1-(trifluoromethoxy)penta-1,3-dienyl]methanimine?
The InChIKey is KNRORQFKDXSMEU-FCNOOXGGSA-N. The full InChI is InChI=1S/C13H19F3N2O/c1-10(9-11-5-7-18-8-6-11)3-4-12(17-2)19-13(14,15)16/h3-4,11,18H,2,5-9H2,1H3/b10-3+,12-4+.
What are the key properties of N-[(1E,3E)-4-methyl-5-piperidin-4-yl-1-(trifluoromethoxy)penta-1,3-dienyl]methanimine?
N-[(1E,3E)-4-methyl-5-piperidin-4-yl-1-(trifluoromethoxy)penta-1,3-dienyl]methanimine has a molecular weight of 276.30 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3E)-4-methyl-5-piperidin-4-yl-1-(trifluoromethoxy)penta-1,3-dienyl]methanimine is sourced from PubChem (CID 170068978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).