N-[(2E,3E)-4-(aminomethyl)-2-ethylidenehexa-3,5-dienyl]-2,2,2-trifluoroacetamide

C11H15F3N2O — CID 142191954

IUPACN-[(2E,3E)-4-(aminomethyl)-2-ethylidenehexa-3,5-dienyl]-2,2,2-trifluoroacetamide
SMILESC=C/C(=C\C(=C/C)CNC(=O)C(F)(F)F)CN
InChIInChI=1S/C11H15F3N2O/c1-3-8(6-15)5-9(4-2)7-16-10(17)11(12,13)14/h3-5H,1,6-7,15H2,2H3,(H,16,17)/b8-5+,9-4+
InChIKeyGPEAPBJEZZBUQP-CCMAPKILSA-N
MW248.25 g/mol
LogP1.68
Rot. Bonds5

About N-[(2E,3E)-4-(aminomethyl)-2-ethylidenehexa-3,5-dienyl]-2,2,2-trifluoroacetamide

N-[(2E,3E)-4-(aminomethyl)-2-ethylidenehexa-3,5-dienyl]-2,2,2-trifluoroacetamide (PubChem CID 142191954) has the molecular formula C11H15F3N2O and a molecular weight of 248.25 g/mol. Its IUPAC name is N-[(2E,3E)-4-(aminomethyl)-2-ethylidenehexa-3,5-dienyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(2E,3E)-4-(aminomethyl)-2-ethylidenehexa-3,5-dienyl]-2,2,2-trifluoroacetamide
PubChem CID142191954
Molecular FormulaC11H15F3N2O
Molecular Weight248.25 g/mol
Exact Mass248.11
IUPAC NameN-[(2E,3E)-4-(aminomethyl)-2-ethylidenehexa-3,5-dienyl]-2,2,2-trifluoroacetamide
SMILESC=C/C(=C\C(=C/C)CNC(=O)C(F)(F)F)CN
InChIInChI=1S/C11H15F3N2O/c1-3-8(6-15)5-9(4-2)7-16-10(17)11(12,13)14/h3-5H,1,6-7,15H2,2H3,(H,16,17)/b8-5+,9-4+
InChIKeyGPEAPBJEZZBUQP-CCMAPKILSA-N
XLogP1.68
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2E,3E)-4-(aminomethyl)-2-ethylidenehexa-3,5-dienyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(2E,3E)-4-(aminomethyl)-2-ethylidenehexa-3,5-dienyl]-2,2,2-trifluoroacetamide (CID 142191954) is N-[(2E,3E)-4-(aminomethyl)-2-ethylidenehexa-3,5-dienyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(2E,3E)-4-(aminomethyl)-2-ethylidenehexa-3,5-dienyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(2E,3E)-4-(aminomethyl)-2-ethylidenehexa-3,5-dienyl]-2,2,2-trifluoroacetamide is C=C/C(=C\C(=C/C)CNC(=O)C(F)(F)F)CN.
What is the InChIKey of N-[(2E,3E)-4-(aminomethyl)-2-ethylidenehexa-3,5-dienyl]-2,2,2-trifluoroacetamide?
The InChIKey is GPEAPBJEZZBUQP-CCMAPKILSA-N. The full InChI is InChI=1S/C11H15F3N2O/c1-3-8(6-15)5-9(4-2)7-16-10(17)11(12,13)14/h3-5H,1,6-7,15H2,2H3,(H,16,17)/b8-5+,9-4+.
What are the key properties of N-[(2E,3E)-4-(aminomethyl)-2-ethylidenehexa-3,5-dienyl]-2,2,2-trifluoroacetamide?
N-[(2E,3E)-4-(aminomethyl)-2-ethylidenehexa-3,5-dienyl]-2,2,2-trifluoroacetamide has a molecular weight of 248.25 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,3E)-4-(aminomethyl)-2-ethylidenehexa-3,5-dienyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 142191954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).