2-[1-[(3E,7Z)-4-fluoro-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile

C21H27FN2 — CID 145395029

IUPAC2-[1-[(3E,7Z)-4-fluoro-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile
SMILESC=C/C=C\C(=C)C(=C)/C(F)=C/C(=C)CN1CCC(C)(CC#N)CC1
InChIInChI=1S/C21H27FN2/c1-6-7-8-18(3)19(4)20(22)15-17(2)16-24-13-10-21(5,9-12-23)11-14-24/h6-8,15H,1-4,9-11,13-14,16H2,5H3/b8-7-,20-15+
InChIKeyFXDBYEPGTOBNDW-JATXJXAZSA-N
MW326.46 g/mol
LogP5.27
Rot. Bonds8

About 2-[1-[(3E,7Z)-4-fluoro-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile

2-[1-[(3E,7Z)-4-fluoro-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile (PubChem CID 145395029) has the molecular formula C21H27FN2 and a molecular weight of 326.46 g/mol. Its IUPAC name is 2-[1-[(3E,7Z)-4-fluoro-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(3E,7Z)-4-fluoro-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile
PubChem CID145395029
Molecular FormulaC21H27FN2
Molecular Weight326.46 g/mol
Exact Mass326.22
IUPAC Name2-[1-[(3E,7Z)-4-fluoro-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile
SMILESC=C/C=C\C(=C)C(=C)/C(F)=C/C(=C)CN1CCC(C)(CC#N)CC1
InChIInChI=1S/C21H27FN2/c1-6-7-8-18(3)19(4)20(22)15-17(2)16-24-13-10-21(5,9-12-23)11-14-24/h6-8,15H,1-4,9-11,13-14,16H2,5H3/b8-7-,20-15+
InChIKeyFXDBYEPGTOBNDW-JATXJXAZSA-N
XLogP5.27
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.46
LogP ≤ 55.27
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-(4-fluorocyclohexa-2,4-dien-1-yl)piperidine-4-carbonitrile
CID 123408904
1-ethyl-4-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]piperidine-4-carbonitrile
CID 124143144
4-(2-Fluorocyclohepta-1,4,6-trien-1-yl)-1,4-dimethylpiperidine
CID 130238797
(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
1-[(4-Fluorocyclohexa-1,3-dien-1-yl)methyl]-4,4-dimethylpiperidine
CID 142044686
4-[(2Z,6Z)-4-fluoroocta-2,4,6-trien-3-yl]-1-methylpiperidine-4-carbonitrile
CID 143617052
4-(4-Fluoro-4-methylcyclohexa-1,5-dien-1-yl)piperidine-4-carbonitrile
CID 143792320
(4Z,6Z)-2-(4,4-difluoropiperidin-1-yl)-3-methylideneocta-4,6-dienenitrile
CID 143883909
1-Ethyl-4-[(1-fluorocyclohexa-2,4-dien-1-yl)methyl]piperidine-4-carbonitrile
CID 144192208
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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3E,7Z)-4-fluoro-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile?
The IUPAC name of 2-[1-[(3E,7Z)-4-fluoro-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile (CID 145395029) is 2-[1-[(3E,7Z)-4-fluoro-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-[(3E,7Z)-4-fluoro-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile?
The canonical SMILES for 2-[1-[(3E,7Z)-4-fluoro-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile is C=C/C=C\C(=C)C(=C)/C(F)=C/C(=C)CN1CCC(C)(CC#N)CC1.
What is the InChIKey of 2-[1-[(3E,7Z)-4-fluoro-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile?
The InChIKey is FXDBYEPGTOBNDW-JATXJXAZSA-N. The full InChI is InChI=1S/C21H27FN2/c1-6-7-8-18(3)19(4)20(22)15-17(2)16-24-13-10-21(5,9-12-23)11-14-24/h6-8,15H,1-4,9-11,13-14,16H2,5H3/b8-7-,20-15+.
What are the key properties of 2-[1-[(3E,7Z)-4-fluoro-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile?
2-[1-[(3E,7Z)-4-fluoro-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile has a molecular weight of 326.46 g/mol, XLogP of 5.27, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3E,7Z)-4-fluoro-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile is sourced from PubChem (CID 145395029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).