N-(cyanomethyl)-N-[(5E)-6-ethylocta-5,7-dienyl]-1,1,1-trifluoromethanesulfonamide

C13H19F3N2O2S — CID 162537324

IUPACN-(cyanomethyl)-N-[(5E)-6-ethylocta-5,7-dienyl]-1,1,1-trifluoromethanesulfonamide
SMILESC=C/C(=C/CCCCN(CC#N)S(=O)(=O)C(F)(F)F)CC
InChIInChI=1S/C13H19F3N2O2S/c1-3-12(4-2)8-6-5-7-10-18(11-9-17)21(19,20)13(14,15)16/h3,8H,1,4-7,10-11H2,2H3/b12-8-
InChIKeyHXHRFBZNDDWCJP-WQLSENKSSA-N
MW324.37 g/mol
LogP3.35
Rot. Bonds9

About N-(cyanomethyl)-N-[(5E)-6-ethylocta-5,7-dienyl]-1,1,1-trifluoromethanesulfonamide

N-(cyanomethyl)-N-[(5E)-6-ethylocta-5,7-dienyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 162537324) has the molecular formula C13H19F3N2O2S and a molecular weight of 324.37 g/mol. Its IUPAC name is N-(cyanomethyl)-N-[(5E)-6-ethylocta-5,7-dienyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N-[(5E)-6-ethylocta-5,7-dienyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID162537324
Molecular FormulaC13H19F3N2O2S
Molecular Weight324.37 g/mol
Exact Mass324.11
IUPAC NameN-(cyanomethyl)-N-[(5E)-6-ethylocta-5,7-dienyl]-1,1,1-trifluoromethanesulfonamide
SMILESC=C/C(=C/CCCCN(CC#N)S(=O)(=O)C(F)(F)F)CC
InChIInChI=1S/C13H19F3N2O2S/c1-3-12(4-2)8-6-5-7-10-18(11-9-17)21(19,20)13(14,15)16/h3,8H,1,4-7,10-11H2,2H3/b12-8-
InChIKeyHXHRFBZNDDWCJP-WQLSENKSSA-N
XLogP3.35
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-(cyanomethyl)-N-[(5E)-6-ethylocta-5,7-dienyl]-1,1,1-trifluoromethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N-[(5E)-6-ethylocta-5,7-dienyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-(cyanomethyl)-N-[(5E)-6-ethylocta-5,7-dienyl]-1,1,1-trifluoromethanesulfonamide (CID 162537324) is N-(cyanomethyl)-N-[(5E)-6-ethylocta-5,7-dienyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-(cyanomethyl)-N-[(5E)-6-ethylocta-5,7-dienyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-(cyanomethyl)-N-[(5E)-6-ethylocta-5,7-dienyl]-1,1,1-trifluoromethanesulfonamide is C=C/C(=C/CCCCN(CC#N)S(=O)(=O)C(F)(F)F)CC.
What is the InChIKey of N-(cyanomethyl)-N-[(5E)-6-ethylocta-5,7-dienyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is HXHRFBZNDDWCJP-WQLSENKSSA-N. The full InChI is InChI=1S/C13H19F3N2O2S/c1-3-12(4-2)8-6-5-7-10-18(11-9-17)21(19,20)13(14,15)16/h3,8H,1,4-7,10-11H2,2H3/b12-8-.
What are the key properties of N-(cyanomethyl)-N-[(5E)-6-ethylocta-5,7-dienyl]-1,1,1-trifluoromethanesulfonamide?
N-(cyanomethyl)-N-[(5E)-6-ethylocta-5,7-dienyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 324.37 g/mol, XLogP of 3.35, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N-[(5E)-6-ethylocta-5,7-dienyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 162537324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).