ethene;N-[(2Z,4Z)-2-[2-(ethylamino)ethyl-methylamino]hexa-2,4-dien-3-yl]formamide;(3Z,6E)-N-ethyl-8,8,8-trifluoro-N,7-dimethylocta-1,3,6-trien-2-amine

C26H45F3N4O — CID 142211332

IUPACethene;N-[(2Z,4Z)-2-[2-(ethylamino)ethyl-methylamino]hexa-2,4-dien-3-yl]formamide;(3Z,6E)-N-ethyl-8,8,8-trifluoro-N,7-dimethylocta-1,3,6-trien-2-amine
SMILESC/C=C\C(NC=O)=C(/C)N(C)CCNCC.C=C.C=C(/C=C\C/C=C(\C)C(F)(F)F)N(C)CC
InChIInChI=1S/C12H18F3N.C12H23N3O.C2H4/c1-5-16(4)11(3)9-7-6-8-10(2)12(13,14)15;1-5-7-12(14-10-16)11(3)15(4)9-8-13-6-2;1-2/h7-9H,3,5-6H2,1-2,4H3;5,7,10,13H,6,8-9H2,1-4H3,(H,14,16);1-2H2/b9-7-,10-8+;7-5-,12-11-;
InChIKeyOPBKPXPKDRFJLO-OHQWEEPUSA-N
MW486.67 g/mol
LogP5.79
Rot. Bonds13

About ethene;N-[(2Z,4Z)-2-[2-(ethylamino)ethyl-methylamino]hexa-2,4-dien-3-yl]formamide;(3Z,6E)-N-ethyl-8,8,8-trifluoro-N,7-dimethylocta-1,3,6-trien-2-amine

ethene;N-[(2Z,4Z)-2-[2-(ethylamino)ethyl-methylamino]hexa-2,4-dien-3-yl]formamide;(3Z,6E)-N-ethyl-8,8,8-trifluoro-N,7-dimethylocta-1,3,6-trien-2-amine (PubChem CID 142211332) has the molecular formula C26H45F3N4O and a molecular weight of 486.67 g/mol. Its IUPAC name is ethene;N-[(2Z,4Z)-2-[2-(ethylamino)ethyl-methylamino]hexa-2,4-dien-3-yl]formamide;(3Z,6E)-N-ethyl-8,8,8-trifluoro-N,7-dimethylocta-1,3,6-trien-2-amine.

Molecular Properties

Compound Nameethene;N-[(2Z,4Z)-2-[2-(ethylamino)ethyl-methylamino]hexa-2,4-dien-3-yl]formamide;(3Z,6E)-N-ethyl-8,8,8-trifluoro-N,7-dimethylocta-1,3,6-trien-2-amine
PubChem CID142211332
Molecular FormulaC26H45F3N4O
Molecular Weight486.67 g/mol
Exact Mass486.35
IUPAC Nameethene;N-[(2Z,4Z)-2-[2-(ethylamino)ethyl-methylamino]hexa-2,4-dien-3-yl]formamide;(3Z,6E)-N-ethyl-8,8,8-trifluoro-N,7-dimethylocta-1,3,6-trien-2-amine
SMILESC/C=C\C(NC=O)=C(/C)N(C)CCNCC.C=C.C=C(/C=C\C/C=C(\C)C(F)(F)F)N(C)CC
InChIInChI=1S/C12H18F3N.C12H23N3O.C2H4/c1-5-16(4)11(3)9-7-6-8-10(2)12(13,14)15;1-5-7-12(14-10-16)11(3)15(4)9-8-13-6-2;1-2/h7-9H,3,5-6H2,1-2,4H3;5,7,10,13H,6,8-9H2,1-4H3,(H,14,16);1-2H2/b9-7-,10-8+;7-5-,12-11-;
InChIKeyOPBKPXPKDRFJLO-OHQWEEPUSA-N
XLogP5.79
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.67
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethene;N-[(2Z,4Z)-2-[2-(ethylamino)ethyl-methylamino]hexa-2,4-dien-3-yl]formamide;(3Z,6E)-N-ethyl-8,8,8-trifluoro-N,7-dimethylocta-1,3,6-trien-2-amine with MolForge

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Related Compounds

butane;N,N'-diethyl-N'-[(2E,4Z,6E)-6-(trifluoromethyl)octa-2,4,6-trien-3-yl]ethane-1,2-diamine
CID 143043422
N-[(1Z,3E,5Z)-3-[[(2R)-2-aminopropyl]amino]-1-fluoro-5-methylhepta-1,3,5-trien-2-yl]formamide
CID 144684463
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
N-[(2E,4Z,6Z)-7-[(5,7-difluorocyclohepta-1,3,6-trien-1-yl)-methylamino]-4-methylocta-2,4,6-trienyl]formamide
CID 174003396

Frequently Asked Questions

What is the IUPAC name of ethene;N-[(2Z,4Z)-2-[2-(ethylamino)ethyl-methylamino]hexa-2,4-dien-3-yl]formamide;(3Z,6E)-N-ethyl-8,8,8-trifluoro-N,7-dimethylocta-1,3,6-trien-2-amine?
The IUPAC name of ethene;N-[(2Z,4Z)-2-[2-(ethylamino)ethyl-methylamino]hexa-2,4-dien-3-yl]formamide;(3Z,6E)-N-ethyl-8,8,8-trifluoro-N,7-dimethylocta-1,3,6-trien-2-amine (CID 142211332) is ethene;N-[(2Z,4Z)-2-[2-(ethylamino)ethyl-methylamino]hexa-2,4-dien-3-yl]formamide;(3Z,6E)-N-ethyl-8,8,8-trifluoro-N,7-dimethylocta-1,3,6-trien-2-amine.
What is the SMILES notation for ethene;N-[(2Z,4Z)-2-[2-(ethylamino)ethyl-methylamino]hexa-2,4-dien-3-yl]formamide;(3Z,6E)-N-ethyl-8,8,8-trifluoro-N,7-dimethylocta-1,3,6-trien-2-amine?
The canonical SMILES for ethene;N-[(2Z,4Z)-2-[2-(ethylamino)ethyl-methylamino]hexa-2,4-dien-3-yl]formamide;(3Z,6E)-N-ethyl-8,8,8-trifluoro-N,7-dimethylocta-1,3,6-trien-2-amine is C/C=C\C(NC=O)=C(/C)N(C)CCNCC.C=C.C=C(/C=C\C/C=C(\C)C(F)(F)F)N(C)CC.
What is the InChIKey of ethene;N-[(2Z,4Z)-2-[2-(ethylamino)ethyl-methylamino]hexa-2,4-dien-3-yl]formamide;(3Z,6E)-N-ethyl-8,8,8-trifluoro-N,7-dimethylocta-1,3,6-trien-2-amine?
The InChIKey is OPBKPXPKDRFJLO-OHQWEEPUSA-N. The full InChI is InChI=1S/C12H18F3N.C12H23N3O.C2H4/c1-5-16(4)11(3)9-7-6-8-10(2)12(13,14)15;1-5-7-12(14-10-16)11(3)15(4)9-8-13-6-2;1-2/h7-9H,3,5-6H2,1-2,4H3;5,7,10,13H,6,8-9H2,1-4H3,(H,14,16);1-2H2/b9-7-,10-8+;7-5-,12-11-;.
What are the key properties of ethene;N-[(2Z,4Z)-2-[2-(ethylamino)ethyl-methylamino]hexa-2,4-dien-3-yl]formamide;(3Z,6E)-N-ethyl-8,8,8-trifluoro-N,7-dimethylocta-1,3,6-trien-2-amine?
ethene;N-[(2Z,4Z)-2-[2-(ethylamino)ethyl-methylamino]hexa-2,4-dien-3-yl]formamide;(3Z,6E)-N-ethyl-8,8,8-trifluoro-N,7-dimethylocta-1,3,6-trien-2-amine has a molecular weight of 486.67 g/mol, XLogP of 5.79, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;N-[(2Z,4Z)-2-[2-(ethylamino)ethyl-methylamino]hexa-2,4-dien-3-yl]formamide;(3Z,6E)-N-ethyl-8,8,8-trifluoro-N,7-dimethylocta-1,3,6-trien-2-amine is sourced from PubChem (CID 142211332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).