N-[(3E,5E)-6-aminohepta-1,3,5-trien-3-yl]formamide;(1E,3Z)-N-methyl-5-(trifluoromethyl)hexa-1,3,5-trien-1-amine

C16H22F3N3O — CID 145312586

IUPACN-[(3E,5E)-6-aminohepta-1,3,5-trien-3-yl]formamide;(1E,3Z)-N-methyl-5-(trifluoromethyl)hexa-1,3,5-trien-1-amine
SMILESC=C(/C=C\C=C\NC)C(F)(F)F.C=C/C(=C\C=C(/C)N)NC=O
InChIInChI=1S/C8H10F3N.C8H12N2O/c1-7(8(9,10)11)5-3-4-6-12-2;1-3-8(10-6-11)5-4-7(2)9/h3-6,12H,1H2,2H3;3-6H,1,9H2,2H3,(H,10,11)/b5-3-,6-4+;7-4+,8-5+
InChIKeyQKNQYIYPZBSVGD-WSZLHIRBSA-N
MW329.37 g/mol
LogP3.06
Rot. Bonds7

About N-[(3E,5E)-6-aminohepta-1,3,5-trien-3-yl]formamide;(1E,3Z)-N-methyl-5-(trifluoromethyl)hexa-1,3,5-trien-1-amine

N-[(3E,5E)-6-aminohepta-1,3,5-trien-3-yl]formamide;(1E,3Z)-N-methyl-5-(trifluoromethyl)hexa-1,3,5-trien-1-amine (PubChem CID 145312586) has the molecular formula C16H22F3N3O and a molecular weight of 329.37 g/mol. Its IUPAC name is N-[(3E,5E)-6-aminohepta-1,3,5-trien-3-yl]formamide;(1E,3Z)-N-methyl-5-(trifluoromethyl)hexa-1,3,5-trien-1-amine.

Molecular Properties

Compound NameN-[(3E,5E)-6-aminohepta-1,3,5-trien-3-yl]formamide;(1E,3Z)-N-methyl-5-(trifluoromethyl)hexa-1,3,5-trien-1-amine
PubChem CID145312586
Molecular FormulaC16H22F3N3O
Molecular Weight329.37 g/mol
Exact Mass329.17
IUPAC NameN-[(3E,5E)-6-aminohepta-1,3,5-trien-3-yl]formamide;(1E,3Z)-N-methyl-5-(trifluoromethyl)hexa-1,3,5-trien-1-amine
SMILESC=C(/C=C\C=C\NC)C(F)(F)F.C=C/C(=C\C=C(/C)N)NC=O
InChIInChI=1S/C8H10F3N.C8H12N2O/c1-7(8(9,10)11)5-3-4-6-12-2;1-3-8(10-6-11)5-4-7(2)9/h3-6,12H,1H2,2H3;3-6H,1,9H2,2H3,(H,10,11)/b5-3-,6-4+;7-4+,8-5+
InChIKeyQKNQYIYPZBSVGD-WSZLHIRBSA-N
XLogP3.06
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(3E,5E)-6-aminohepta-1,3,5-trien-3-yl]formamide;(1E,3Z)-N-methyl-5-(trifluoromethyl)hexa-1,3,5-trien-1-amine 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-[(3E,5E)-6-aminohepta-1,3,5-trien-3-yl]formamide;(1E,3Z)-N-methyl-5-(trifluoromethyl)hexa-1,3,5-trien-1-amine?
The IUPAC name of N-[(3E,5E)-6-aminohepta-1,3,5-trien-3-yl]formamide;(1E,3Z)-N-methyl-5-(trifluoromethyl)hexa-1,3,5-trien-1-amine (CID 145312586) is N-[(3E,5E)-6-aminohepta-1,3,5-trien-3-yl]formamide;(1E,3Z)-N-methyl-5-(trifluoromethyl)hexa-1,3,5-trien-1-amine.
What is the SMILES notation for N-[(3E,5E)-6-aminohepta-1,3,5-trien-3-yl]formamide;(1E,3Z)-N-methyl-5-(trifluoromethyl)hexa-1,3,5-trien-1-amine?
The canonical SMILES for N-[(3E,5E)-6-aminohepta-1,3,5-trien-3-yl]formamide;(1E,3Z)-N-methyl-5-(trifluoromethyl)hexa-1,3,5-trien-1-amine is C=C(/C=C\C=C\NC)C(F)(F)F.C=C/C(=C\C=C(/C)N)NC=O.
What is the InChIKey of N-[(3E,5E)-6-aminohepta-1,3,5-trien-3-yl]formamide;(1E,3Z)-N-methyl-5-(trifluoromethyl)hexa-1,3,5-trien-1-amine?
The InChIKey is QKNQYIYPZBSVGD-WSZLHIRBSA-N. The full InChI is InChI=1S/C8H10F3N.C8H12N2O/c1-7(8(9,10)11)5-3-4-6-12-2;1-3-8(10-6-11)5-4-7(2)9/h3-6,12H,1H2,2H3;3-6H,1,9H2,2H3,(H,10,11)/b5-3-,6-4+;7-4+,8-5+.
What are the key properties of N-[(3E,5E)-6-aminohepta-1,3,5-trien-3-yl]formamide;(1E,3Z)-N-methyl-5-(trifluoromethyl)hexa-1,3,5-trien-1-amine?
N-[(3E,5E)-6-aminohepta-1,3,5-trien-3-yl]formamide;(1E,3Z)-N-methyl-5-(trifluoromethyl)hexa-1,3,5-trien-1-amine has a molecular weight of 329.37 g/mol, XLogP of 3.06, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5E)-6-aminohepta-1,3,5-trien-3-yl]formamide;(1E,3Z)-N-methyl-5-(trifluoromethyl)hexa-1,3,5-trien-1-amine is sourced from PubChem (CID 145312586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).