N'-[(4E)-5-ethenyl-2,6-dimethylocta-2,4-dien-3-yl]-2,2,2-trifluoro-N-methylideneethanimidamide

C15H21F3N2 — CID 177168022

IUPACN'-[(4E)-5-ethenyl-2,6-dimethylocta-2,4-dien-3-yl]-2,2,2-trifluoro-N-methylideneethanimidamide
SMILESC=C/C(=C\C(/N=C(/N=C)C(F)(F)F)=C(C)C)C(C)CC
InChIInChI=1S/C15H21F3N2/c1-7-11(5)12(8-2)9-13(10(3)4)20-14(19-6)15(16,17)18/h8-9,11H,2,6-7H2,1,3-5H3/b12-9+,20-14-
InChIKeyMLKVRNFPJKDPQM-BOIKWEOWSA-N
MW286.34 g/mol
LogP5.10
Rot. Bonds5

About N'-[(4E)-5-ethenyl-2,6-dimethylocta-2,4-dien-3-yl]-2,2,2-trifluoro-N-methylideneethanimidamide

N'-[(4E)-5-ethenyl-2,6-dimethylocta-2,4-dien-3-yl]-2,2,2-trifluoro-N-methylideneethanimidamide (PubChem CID 177168022) has the molecular formula C15H21F3N2 and a molecular weight of 286.34 g/mol. Its IUPAC name is N'-[(4E)-5-ethenyl-2,6-dimethylocta-2,4-dien-3-yl]-2,2,2-trifluoro-N-methylideneethanimidamide.

Molecular Properties

Compound NameN'-[(4E)-5-ethenyl-2,6-dimethylocta-2,4-dien-3-yl]-2,2,2-trifluoro-N-methylideneethanimidamide
PubChem CID177168022
Molecular FormulaC15H21F3N2
Molecular Weight286.34 g/mol
Exact Mass286.17
IUPAC NameN'-[(4E)-5-ethenyl-2,6-dimethylocta-2,4-dien-3-yl]-2,2,2-trifluoro-N-methylideneethanimidamide
SMILESC=C/C(=C\C(/N=C(/N=C)C(F)(F)F)=C(C)C)C(C)CC
InChIInChI=1S/C15H21F3N2/c1-7-11(5)12(8-2)9-13(10(3)4)20-14(19-6)15(16,17)18/h8-9,11H,2,6-7H2,1,3-5H3/b12-9+,20-14-
InChIKeyMLKVRNFPJKDPQM-BOIKWEOWSA-N
XLogP5.10
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.34
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(4E)-5-ethenyl-2,6-dimethylocta-2,4-dien-3-yl]-2,2,2-trifluoro-N-methylideneethanimidamide?
The IUPAC name of N'-[(4E)-5-ethenyl-2,6-dimethylocta-2,4-dien-3-yl]-2,2,2-trifluoro-N-methylideneethanimidamide (CID 177168022) is N'-[(4E)-5-ethenyl-2,6-dimethylocta-2,4-dien-3-yl]-2,2,2-trifluoro-N-methylideneethanimidamide.
What is the SMILES notation for N'-[(4E)-5-ethenyl-2,6-dimethylocta-2,4-dien-3-yl]-2,2,2-trifluoro-N-methylideneethanimidamide?
The canonical SMILES for N'-[(4E)-5-ethenyl-2,6-dimethylocta-2,4-dien-3-yl]-2,2,2-trifluoro-N-methylideneethanimidamide is C=C/C(=C\C(/N=C(/N=C)C(F)(F)F)=C(C)C)C(C)CC.
What is the InChIKey of N'-[(4E)-5-ethenyl-2,6-dimethylocta-2,4-dien-3-yl]-2,2,2-trifluoro-N-methylideneethanimidamide?
The InChIKey is MLKVRNFPJKDPQM-BOIKWEOWSA-N. The full InChI is InChI=1S/C15H21F3N2/c1-7-11(5)12(8-2)9-13(10(3)4)20-14(19-6)15(16,17)18/h8-9,11H,2,6-7H2,1,3-5H3/b12-9+,20-14-.
What are the key properties of N'-[(4E)-5-ethenyl-2,6-dimethylocta-2,4-dien-3-yl]-2,2,2-trifluoro-N-methylideneethanimidamide?
N'-[(4E)-5-ethenyl-2,6-dimethylocta-2,4-dien-3-yl]-2,2,2-trifluoro-N-methylideneethanimidamide has a molecular weight of 286.34 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4E)-5-ethenyl-2,6-dimethylocta-2,4-dien-3-yl]-2,2,2-trifluoro-N-methylideneethanimidamide is sourced from PubChem (CID 177168022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).