(E,2E,3Z)-4-ethyl-N-(methylideneamino)-2-(2,2,2-trifluoroethylidene)hexa-3,5-dien-1-imine

C11H13F3N2 — CID 134444981

IUPAC(E,2E,3Z)-4-ethyl-N-(methylideneamino)-2-(2,2,2-trifluoroethylidene)hexa-3,5-dien-1-imine
SMILESC=C/C(=C\C(\C=N\N=C)=C/C(F)(F)F)CC
InChIInChI=1S/C11H13F3N2/c1-4-9(5-2)6-10(8-16-15-3)7-11(12,13)14/h4,6-8H,1,3,5H2,2H3/b9-6+,10-7+,16-8+
InChIKeyHBJNPQPOBXLXSB-VYMXUXLESA-N
MW230.23 g/mol
LogP3.68
Rot. Bonds5

About (E,2E,3Z)-4-ethyl-N-(methylideneamino)-2-(2,2,2-trifluoroethylidene)hexa-3,5-dien-1-imine

(E,2E,3Z)-4-ethyl-N-(methylideneamino)-2-(2,2,2-trifluoroethylidene)hexa-3,5-dien-1-imine (PubChem CID 134444981) has the molecular formula C11H13F3N2 and a molecular weight of 230.23 g/mol. Its IUPAC name is (E,2E,3Z)-4-ethyl-N-(methylideneamino)-2-(2,2,2-trifluoroethylidene)hexa-3,5-dien-1-imine.

Molecular Properties

Compound Name(E,2E,3Z)-4-ethyl-N-(methylideneamino)-2-(2,2,2-trifluoroethylidene)hexa-3,5-dien-1-imine
PubChem CID134444981
Molecular FormulaC11H13F3N2
Molecular Weight230.23 g/mol
Exact Mass230.10
IUPAC Name(E,2E,3Z)-4-ethyl-N-(methylideneamino)-2-(2,2,2-trifluoroethylidene)hexa-3,5-dien-1-imine
SMILESC=C/C(=C\C(\C=N\N=C)=C/C(F)(F)F)CC
InChIInChI=1S/C11H13F3N2/c1-4-9(5-2)6-10(8-16-15-3)7-11(12,13)14/h4,6-8H,1,3,5H2,2H3/b9-6+,10-7+,16-8+
InChIKeyHBJNPQPOBXLXSB-VYMXUXLESA-N
XLogP3.68
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2E,3Z)-4-ethyl-N-(methylideneamino)-2-(2,2,2-trifluoroethylidene)hexa-3,5-dien-1-imine?
The IUPAC name of (E,2E,3Z)-4-ethyl-N-(methylideneamino)-2-(2,2,2-trifluoroethylidene)hexa-3,5-dien-1-imine (CID 134444981) is (E,2E,3Z)-4-ethyl-N-(methylideneamino)-2-(2,2,2-trifluoroethylidene)hexa-3,5-dien-1-imine.
What is the SMILES notation for (E,2E,3Z)-4-ethyl-N-(methylideneamino)-2-(2,2,2-trifluoroethylidene)hexa-3,5-dien-1-imine?
The canonical SMILES for (E,2E,3Z)-4-ethyl-N-(methylideneamino)-2-(2,2,2-trifluoroethylidene)hexa-3,5-dien-1-imine is C=C/C(=C\C(\C=N\N=C)=C/C(F)(F)F)CC.
What is the InChIKey of (E,2E,3Z)-4-ethyl-N-(methylideneamino)-2-(2,2,2-trifluoroethylidene)hexa-3,5-dien-1-imine?
The InChIKey is HBJNPQPOBXLXSB-VYMXUXLESA-N. The full InChI is InChI=1S/C11H13F3N2/c1-4-9(5-2)6-10(8-16-15-3)7-11(12,13)14/h4,6-8H,1,3,5H2,2H3/b9-6+,10-7+,16-8+.
What are the key properties of (E,2E,3Z)-4-ethyl-N-(methylideneamino)-2-(2,2,2-trifluoroethylidene)hexa-3,5-dien-1-imine?
(E,2E,3Z)-4-ethyl-N-(methylideneamino)-2-(2,2,2-trifluoroethylidene)hexa-3,5-dien-1-imine has a molecular weight of 230.23 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2E,3Z)-4-ethyl-N-(methylideneamino)-2-(2,2,2-trifluoroethylidene)hexa-3,5-dien-1-imine is sourced from PubChem (CID 134444981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).