ethane;2-[4-methyl-1-[(3Z,7E)-2,5,6-trimethylidene-8-(trifluoromethyl)deca-3,7,9-trienyl]piperidin-4-yl]acetonitrile

C24H33F3N2 — CID 145395219

About ethane;2-[4-methyl-1-[(3Z,7E)-2,5,6-trimethylidene-8-(trifluoromethyl)deca-3,7,9-trienyl]piperidin-4-yl]acetonitrile

ethane;2-[4-methyl-1-[(3Z,7E)-2,5,6-trimethylidene-8-(trifluoromethyl)deca-3,7,9-trienyl]piperidin-4-yl]acetonitrile (PubChem CID 145395219) has the molecular formula C24H33F3N2 and a molecular weight of 406.54 g/mol. Its IUPAC name is ethane;2-[4-methyl-1-[(3Z,7E)-2,5,6-trimethylidene-8-(trifluoromethyl)deca-3,7,9-trienyl]piperidin-4-yl]acetonitrile.

Molecular Properties

• Compound Name: ethane;2-[4-methyl-1-[(3Z,7E)-2,5,6-trimethylidene-8-(trifluoromethyl)deca-3,7,9-trienyl]piperidin-4-yl]acetonitrile
• PubChem CID: 145395219
• Molecular Formula: C24H33F3N2
• Molecular Weight: 406.54 g/mol
• Exact Mass: 406.26
• IUPAC Name: ethane;2-[4-methyl-1-[(3Z,7E)-2,5,6-trimethylidene-8-(trifluoromethyl)deca-3,7,9-trienyl]piperidin-4-yl]acetonitrile
• SMILES: C=C/C(=C\C(=C)C(=C)/C=C\C(=C)CN1CCC(C)(CC#N)CC1)C(F)(F)F.CC
• InChI: InChI=1S/C22H27F3N2.C2H6/c1-6-20(22(23,24)25)15-19(4)18(3)8-7-17(2)16-27-13-10-21(5,9-12-26)11-14-27;1-2/h6-8,15H,1-4,9-11,13-14,16H2,5H3;1-2H3/b8-7-,20-15+
• InChIKey: RDMYOWNAESOCQJ-JNEBPEKESA-N
• XLogP: 6.93
• TPSA: 27.03 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.54
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;2-[4-methyl-1-[(3Z,7E)-2,5,6-trimethylidene-8-(trifluoromethyl)deca-3,7,9-trienyl]piperidin-4-yl]acetonitrile?

The IUPAC name of ethane;2-[4-methyl-1-[(3Z,7E)-2,5,6-trimethylidene-8-(trifluoromethyl)deca-3,7,9-trienyl]piperidin-4-yl]acetonitrile (CID 145395219) is ethane;2-[4-methyl-1-[(3Z,7E)-2,5,6-trimethylidene-8-(trifluoromethyl)deca-3,7,9-trienyl]piperidin-4-yl]acetonitrile.

What is the SMILES notation for ethane;2-[4-methyl-1-[(3Z,7E)-2,5,6-trimethylidene-8-(trifluoromethyl)deca-3,7,9-trienyl]piperidin-4-yl]acetonitrile?

The canonical SMILES for ethane;2-[4-methyl-1-[(3Z,7E)-2,5,6-trimethylidene-8-(trifluoromethyl)deca-3,7,9-trienyl]piperidin-4-yl]acetonitrile is C=C/C(=C\C(=C)C(=C)/C=C\C(=C)CN1CCC(C)(CC#N)CC1)C(F)(F)F.CC.

What is the InChIKey of ethane;2-[4-methyl-1-[(3Z,7E)-2,5,6-trimethylidene-8-(trifluoromethyl)deca-3,7,9-trienyl]piperidin-4-yl]acetonitrile?

The InChIKey is RDMYOWNAESOCQJ-JNEBPEKESA-N. The full InChI is InChI=1S/C22H27F3N2.C2H6/c1-6-20(22(23,24)25)15-19(4)18(3)8-7-17(2)16-27-13-10-21(5,9-12-26)11-14-27;1-2/h6-8,15H,1-4,9-11,13-14,16H2,5H3;1-2H3/b8-7-,20-15+;.

What are the key properties of ethane;2-[4-methyl-1-[(3Z,7E)-2,5,6-trimethylidene-8-(trifluoromethyl)deca-3,7,9-trienyl]piperidin-4-yl]acetonitrile?

ethane;2-[4-methyl-1-[(3Z,7E)-2,5,6-trimethylidene-8-(trifluoromethyl)deca-3,7,9-trienyl]piperidin-4-yl]acetonitrile has a molecular weight of 406.54 g/mol, XLogP of 6.93, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-[4-methyl-1-[(3Z,7E)-2,5,6-trimethylidene-8-(trifluoromethyl)deca-3,7,9-trienyl]piperidin-4-yl]acetonitrile is sourced from PubChem (CID 145395219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).