(4E,6E)-8-N-butyl-7-(trifluoromethyl)deca-4,6,9-triene-2,8-diimine

C15H21F3N2 — CID 123558880

IUPAC(4E,6E)-8-N-butyl-7-(trifluoromethyl)deca-4,6,9-triene-2,8-diimine
SMILES[H]/N=C(\C)C/C=C/C=C(C(\C=C)=N\CCCC)/C(F)(F)F
InChIInChI=1S/C15H21F3N2/c1-4-6-11-20-14(5-2)13(15(16,17)18)10-8-7-9-12(3)19/h5,7-8,10,19H,2,4,6,9,11H2,1,3H3/b8-7+,13-10+,19-12+,20-14+
InChIKeyGLTIJIJQIQJQED-RMAGPJCPSA-N
MW286.34 g/mol
LogP4.89
Rot. Bonds8

About (4E,6E)-8-N-butyl-7-(trifluoromethyl)deca-4,6,9-triene-2,8-diimine

(4E,6E)-8-N-butyl-7-(trifluoromethyl)deca-4,6,9-triene-2,8-diimine (PubChem CID 123558880) has the molecular formula C15H21F3N2 and a molecular weight of 286.34 g/mol. Its IUPAC name is (4E,6E)-8-N-butyl-7-(trifluoromethyl)deca-4,6,9-triene-2,8-diimine.

Molecular Properties

Compound Name(4E,6E)-8-N-butyl-7-(trifluoromethyl)deca-4,6,9-triene-2,8-diimine
PubChem CID123558880
Molecular FormulaC15H21F3N2
Molecular Weight286.34 g/mol
Exact Mass286.17
IUPAC Name(4E,6E)-8-N-butyl-7-(trifluoromethyl)deca-4,6,9-triene-2,8-diimine
SMILES[H]/N=C(\C)C/C=C/C=C(C(\C=C)=N\CCCC)/C(F)(F)F
InChIInChI=1S/C15H21F3N2/c1-4-6-11-20-14(5-2)13(15(16,17)18)10-8-7-9-12(3)19/h5,7-8,10,19H,2,4,6,9,11H2,1,3H3/b8-7+,13-10+,19-12+,20-14+
InChIKeyGLTIJIJQIQJQED-RMAGPJCPSA-N
XLogP4.89
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 (4E,6E)-8-N-butyl-7-(trifluoromethyl)deca-4,6,9-triene-2,8-diimine?
The IUPAC name of (4E,6E)-8-N-butyl-7-(trifluoromethyl)deca-4,6,9-triene-2,8-diimine (CID 123558880) is (4E,6E)-8-N-butyl-7-(trifluoromethyl)deca-4,6,9-triene-2,8-diimine.
What is the SMILES notation for (4E,6E)-8-N-butyl-7-(trifluoromethyl)deca-4,6,9-triene-2,8-diimine?
The canonical SMILES for (4E,6E)-8-N-butyl-7-(trifluoromethyl)deca-4,6,9-triene-2,8-diimine is [H]/N=C(\C)C/C=C/C=C(C(\C=C)=N\CCCC)/C(F)(F)F.
What is the InChIKey of (4E,6E)-8-N-butyl-7-(trifluoromethyl)deca-4,6,9-triene-2,8-diimine?
The InChIKey is GLTIJIJQIQJQED-RMAGPJCPSA-N. The full InChI is InChI=1S/C15H21F3N2/c1-4-6-11-20-14(5-2)13(15(16,17)18)10-8-7-9-12(3)19/h5,7-8,10,19H,2,4,6,9,11H2,1,3H3/b8-7+,13-10+,19-12+,20-14+.
What are the key properties of (4E,6E)-8-N-butyl-7-(trifluoromethyl)deca-4,6,9-triene-2,8-diimine?
(4E,6E)-8-N-butyl-7-(trifluoromethyl)deca-4,6,9-triene-2,8-diimine has a molecular weight of 286.34 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E)-8-N-butyl-7-(trifluoromethyl)deca-4,6,9-triene-2,8-diimine is sourced from PubChem (CID 123558880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).