(2E)-N-[(1Z,3E,5E)-5-methoxy-4,6-dimethylocta-1,3,5-trienyl]-2-(trifluoromethyl)penta-2,4-dien-1-imine

C17H22F3NO — CID 162620483

IUPAC(2E)-N-[(1Z,3E,5E)-5-methoxy-4,6-dimethylocta-1,3,5-trienyl]-2-(trifluoromethyl)penta-2,4-dien-1-imine
SMILESC=C/C=C(\C=N\C=C/C=C(C)/C(OC)=C(/C)CC)C(F)(F)F
InChIInChI=1S/C17H22F3NO/c1-6-9-15(17(18,19)20)12-21-11-8-10-14(4)16(22-5)13(3)7-2/h6,8-12H,1,7H2,2-5H3/b11-8-,14-10+,15-9+,16-13+,21-12+
InChIKeyBNTJQJZJUITVGT-AJHYCCGASA-N
MW313.36 g/mol
LogP5.52
Rot. Bonds7

About (2E)-N-[(1Z,3E,5E)-5-methoxy-4,6-dimethylocta-1,3,5-trienyl]-2-(trifluoromethyl)penta-2,4-dien-1-imine

(2E)-N-[(1Z,3E,5E)-5-methoxy-4,6-dimethylocta-1,3,5-trienyl]-2-(trifluoromethyl)penta-2,4-dien-1-imine (PubChem CID 162620483) has the molecular formula C17H22F3NO and a molecular weight of 313.36 g/mol. Its IUPAC name is (2E)-N-[(1Z,3E,5E)-5-methoxy-4,6-dimethylocta-1,3,5-trienyl]-2-(trifluoromethyl)penta-2,4-dien-1-imine.

Molecular Properties

Compound Name(2E)-N-[(1Z,3E,5E)-5-methoxy-4,6-dimethylocta-1,3,5-trienyl]-2-(trifluoromethyl)penta-2,4-dien-1-imine
PubChem CID162620483
Molecular FormulaC17H22F3NO
Molecular Weight313.36 g/mol
Exact Mass313.17
IUPAC Name(2E)-N-[(1Z,3E,5E)-5-methoxy-4,6-dimethylocta-1,3,5-trienyl]-2-(trifluoromethyl)penta-2,4-dien-1-imine
SMILESC=C/C=C(\C=N\C=C/C=C(C)/C(OC)=C(/C)CC)C(F)(F)F
InChIInChI=1S/C17H22F3NO/c1-6-9-15(17(18,19)20)12-21-11-8-10-14(4)16(22-5)13(3)7-2/h6,8-12H,1,7H2,2-5H3/b11-8-,14-10+,15-9+,16-13+,21-12+
InChIKeyBNTJQJZJUITVGT-AJHYCCGASA-N
XLogP5.52
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.36
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (2E)-N-[(1Z,3E,5E)-5-methoxy-4,6-dimethylocta-1,3,5-trienyl]-2-(trifluoromethyl)penta-2,4-dien-1-imine?
The IUPAC name of (2E)-N-[(1Z,3E,5E)-5-methoxy-4,6-dimethylocta-1,3,5-trienyl]-2-(trifluoromethyl)penta-2,4-dien-1-imine (CID 162620483) is (2E)-N-[(1Z,3E,5E)-5-methoxy-4,6-dimethylocta-1,3,5-trienyl]-2-(trifluoromethyl)penta-2,4-dien-1-imine.
What is the SMILES notation for (2E)-N-[(1Z,3E,5E)-5-methoxy-4,6-dimethylocta-1,3,5-trienyl]-2-(trifluoromethyl)penta-2,4-dien-1-imine?
The canonical SMILES for (2E)-N-[(1Z,3E,5E)-5-methoxy-4,6-dimethylocta-1,3,5-trienyl]-2-(trifluoromethyl)penta-2,4-dien-1-imine is C=C/C=C(\C=N\C=C/C=C(C)/C(OC)=C(/C)CC)C(F)(F)F.
What is the InChIKey of (2E)-N-[(1Z,3E,5E)-5-methoxy-4,6-dimethylocta-1,3,5-trienyl]-2-(trifluoromethyl)penta-2,4-dien-1-imine?
The InChIKey is BNTJQJZJUITVGT-AJHYCCGASA-N. The full InChI is InChI=1S/C17H22F3NO/c1-6-9-15(17(18,19)20)12-21-11-8-10-14(4)16(22-5)13(3)7-2/h6,8-12H,1,7H2,2-5H3/b11-8-,14-10+,15-9+,16-13+,21-12+.
What are the key properties of (2E)-N-[(1Z,3E,5E)-5-methoxy-4,6-dimethylocta-1,3,5-trienyl]-2-(trifluoromethyl)penta-2,4-dien-1-imine?
(2E)-N-[(1Z,3E,5E)-5-methoxy-4,6-dimethylocta-1,3,5-trienyl]-2-(trifluoromethyl)penta-2,4-dien-1-imine has a molecular weight of 313.36 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[(1Z,3E,5E)-5-methoxy-4,6-dimethylocta-1,3,5-trienyl]-2-(trifluoromethyl)penta-2,4-dien-1-imine is sourced from PubChem (CID 162620483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).