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

C26H39F3N2 — CID 145394873

IUPACethane;2-[4-methyl-1-[(3Z,7Z)-2,5,6-trimethylidene-9-(trifluoromethyl)deca-3,7,9-trienyl]piperidin-4-yl]acetonitrile
SMILESC=C(/C=C\C(=C)C(=C)/C=C\C(=C)C(F)(F)F)CN1CCC(C)(CC#N)CC1.CC.CC
InChIInChI=1S/C22H27F3N2.2C2H6/c1-17(16-27-14-11-21(5,10-13-26)12-15-27)6-7-18(2)19(3)8-9-20(4)22(23,24)25;2*1-2/h6-9H,1-4,10-12,14-16H2,5H3;2*1-2H3/b7-6-,9-8-;;
InChIKeyQVPJQDZWOQNZSY-ZYQZOJNJSA-N
MW436.61 g/mol
LogP7.95
Rot. Bonds8

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

ethane;2-[4-methyl-1-[(3Z,7Z)-2,5,6-trimethylidene-9-(trifluoromethyl)deca-3,7,9-trienyl]piperidin-4-yl]acetonitrile (PubChem CID 145394873) has the molecular formula C26H39F3N2 and a molecular weight of 436.61 g/mol. Its IUPAC name is ethane;2-[4-methyl-1-[(3Z,7Z)-2,5,6-trimethylidene-9-(trifluoromethyl)deca-3,7,9-trienyl]piperidin-4-yl]acetonitrile.

Molecular Properties

Compound Nameethane;2-[4-methyl-1-[(3Z,7Z)-2,5,6-trimethylidene-9-(trifluoromethyl)deca-3,7,9-trienyl]piperidin-4-yl]acetonitrile
PubChem CID145394873
Molecular FormulaC26H39F3N2
Molecular Weight436.61 g/mol
Exact Mass436.31
IUPAC Nameethane;2-[4-methyl-1-[(3Z,7Z)-2,5,6-trimethylidene-9-(trifluoromethyl)deca-3,7,9-trienyl]piperidin-4-yl]acetonitrile
SMILESC=C(/C=C\C(=C)C(=C)/C=C\C(=C)C(F)(F)F)CN1CCC(C)(CC#N)CC1.CC.CC
InChIInChI=1S/C22H27F3N2.2C2H6/c1-17(16-27-14-11-21(5,10-13-26)12-15-27)6-7-18(2)19(3)8-9-20(4)22(23,24)25;2*1-2/h6-9H,1-4,10-12,14-16H2,5H3;2*1-2H3/b7-6-,9-8-;;
InChIKeyQVPJQDZWOQNZSY-ZYQZOJNJSA-N
XLogP7.95
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.61
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Ethyl-4-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidine-4-carbonitrile
CID 123640229
1-ethyl-4-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]piperidine-4-carbonitrile
CID 124143144
(5E,7Z)-8-[(Z)-1,2-difluoroethenyl]-2-(2,4-dimethylpenta-1,4-dien-3-ylidene)-11-piperidin-1-yl-3-propan-2-ylundeca-5,7-dienenitrile
CID 130243083
4-[(2Z,6Z)-4-fluoroocta-2,4,6-trien-3-yl]-1-methylpiperidine-4-carbonitrile
CID 143617052
(4Z,6Z)-2-(4,4-difluoropiperidin-1-yl)-3-methylideneocta-4,6-dienenitrile
CID 143883909
1-ethyl-4-[(3Z)-4-(trifluoromethyl)hexa-1,3,5-trien-3-yl]piperidine-4-carbonitrile
CID 144192221
ethane;2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile
CID 145394495
2-[1-[(3Z)-5-fluoro-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile
CID 145394517
acetonitrile;ethane;2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethylsulfanyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile
CID 145394701
ethane;2-[4-methyl-1-[(3Z)-2-methylidene-5-(trifluoromethylsulfanyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile
CID 145395157
ethane;2-[4-methyl-1-[(3Z,7E)-2,5,6-trimethylidene-8-(trifluoromethyl)deca-3,7,9-trienyl]piperidin-4-yl]acetonitrile
CID 145395219
2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile
CID 145394496

Frequently Asked Questions

What is the IUPAC name of ethane;2-[4-methyl-1-[(3Z,7Z)-2,5,6-trimethylidene-9-(trifluoromethyl)deca-3,7,9-trienyl]piperidin-4-yl]acetonitrile?
The IUPAC name of ethane;2-[4-methyl-1-[(3Z,7Z)-2,5,6-trimethylidene-9-(trifluoromethyl)deca-3,7,9-trienyl]piperidin-4-yl]acetonitrile (CID 145394873) is ethane;2-[4-methyl-1-[(3Z,7Z)-2,5,6-trimethylidene-9-(trifluoromethyl)deca-3,7,9-trienyl]piperidin-4-yl]acetonitrile.
What is the SMILES notation for ethane;2-[4-methyl-1-[(3Z,7Z)-2,5,6-trimethylidene-9-(trifluoromethyl)deca-3,7,9-trienyl]piperidin-4-yl]acetonitrile?
The canonical SMILES for ethane;2-[4-methyl-1-[(3Z,7Z)-2,5,6-trimethylidene-9-(trifluoromethyl)deca-3,7,9-trienyl]piperidin-4-yl]acetonitrile is C=C(/C=C\C(=C)C(=C)/C=C\C(=C)C(F)(F)F)CN1CCC(C)(CC#N)CC1.CC.CC.
What is the InChIKey of ethane;2-[4-methyl-1-[(3Z,7Z)-2,5,6-trimethylidene-9-(trifluoromethyl)deca-3,7,9-trienyl]piperidin-4-yl]acetonitrile?
The InChIKey is QVPJQDZWOQNZSY-ZYQZOJNJSA-N. The full InChI is InChI=1S/C22H27F3N2.2C2H6/c1-17(16-27-14-11-21(5,10-13-26)12-15-27)6-7-18(2)19(3)8-9-20(4)22(23,24)25;2*1-2/h6-9H,1-4,10-12,14-16H2,5H3;2*1-2H3/b7-6-,9-8-;;.
What are the key properties of ethane;2-[4-methyl-1-[(3Z,7Z)-2,5,6-trimethylidene-9-(trifluoromethyl)deca-3,7,9-trienyl]piperidin-4-yl]acetonitrile?
ethane;2-[4-methyl-1-[(3Z,7Z)-2,5,6-trimethylidene-9-(trifluoromethyl)deca-3,7,9-trienyl]piperidin-4-yl]acetonitrile has a molecular weight of 436.61 g/mol, XLogP of 7.95, 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,7Z)-2,5,6-trimethylidene-9-(trifluoromethyl)deca-3,7,9-trienyl]piperidin-4-yl]acetonitrile is sourced from PubChem (CID 145394873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).