4-ethenyl-2-ethyl-7-fluoro-2-[2-(methylamino)ethyl]octa-4,6-dienenitrile

C15H23FN2 — CID 173097035

IUPAC4-ethenyl-2-ethyl-7-fluoro-2-[2-(methylamino)ethyl]octa-4,6-dienenitrile
SMILESC=CC(=CC=C(C)F)CC(C#N)(CC)CCNC
InChIInChI=1S/C15H23FN2/c1-5-14(8-7-13(3)16)11-15(6-2,12-17)9-10-18-4/h5,7-8,18H,1,6,9-11H2,2-4H3
InChIKeyJTBUITJRRHMZPH-UHFFFAOYSA-N
MW250.36 g/mol
LogP3.89
Rot. Bonds8

About 4-ethenyl-2-ethyl-7-fluoro-2-[2-(methylamino)ethyl]octa-4,6-dienenitrile

4-ethenyl-2-ethyl-7-fluoro-2-[2-(methylamino)ethyl]octa-4,6-dienenitrile (PubChem CID 173097035) has the molecular formula C15H23FN2 and a molecular weight of 250.36 g/mol. Its IUPAC name is 4-ethenyl-2-ethyl-7-fluoro-2-[2-(methylamino)ethyl]octa-4,6-dienenitrile.

Molecular Properties

Compound Name4-ethenyl-2-ethyl-7-fluoro-2-[2-(methylamino)ethyl]octa-4,6-dienenitrile
PubChem CID173097035
Molecular FormulaC15H23FN2
Molecular Weight250.36 g/mol
Exact Mass250.18
IUPAC Name4-ethenyl-2-ethyl-7-fluoro-2-[2-(methylamino)ethyl]octa-4,6-dienenitrile
SMILESC=CC(=CC=C(C)F)CC(C#N)(CC)CCNC
InChIInChI=1S/C15H23FN2/c1-5-14(8-7-13(3)16)11-15(6-2,12-17)9-10-18-4/h5,7-8,18H,1,6,9-11H2,2-4H3
InChIKeyJTBUITJRRHMZPH-UHFFFAOYSA-N
XLogP3.89
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-Fluorocyclohexa-1,5-dien-1-yl)methyl]piperidine-4-carbonitrile
CID 70881303
N-[(5Z,7E)-3-cyano-5-ethenyl-3-ethyl-8-fluoronona-5,7-dienyl]formamide
CID 87514918
4-[(2E,4E)-5-fluoro-2-propylhexa-2,4-dienyl]piperidine-4-carbonitrile
CID 89060584
4-[(3Z,5E)-5-fluorohepta-3,5-dienyl]piperidine-4-carbonitrile
CID 89060679
4-[(2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienyl]piperidine-4-carbonitrile
CID 89060682
4-[(3Z)-5-fluoro-2-methylidenehexa-3,5-dienyl]piperidine-4-carbonitrile
CID 89060688
4-(4-Fluoro-4-methylcyclohexa-1,5-dien-1-yl)piperidine-4-carbonitrile
CID 143792320
4-(5-Fluorocyclohepta-1,4,6-trien-1-yl)piperidine-4-carbonitrile
CID 143792408
4-[(3Z)-5-fluorohexa-3,5-dienyl]piperidine-4-carbonitrile
CID 144013157
4-[(4-Fluorocyclohexa-2,4-dien-1-yl)methyl]piperidine-4-carbonitrile
CID 144013220
2-Ethyl-4-(ethylamino)-2-(4-fluorocyclohexa-2,4-dien-1-yl)butanenitrile
CID 144192102
2-[(3Z)-3-[(2E)-3-fluorohexa-2,5-dienylidene]-1,2-dihydropyrrol-4-yl]-2-methylpropanenitrile
CID 155149119

Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-2-ethyl-7-fluoro-2-[2-(methylamino)ethyl]octa-4,6-dienenitrile?
The IUPAC name of 4-ethenyl-2-ethyl-7-fluoro-2-[2-(methylamino)ethyl]octa-4,6-dienenitrile (CID 173097035) is 4-ethenyl-2-ethyl-7-fluoro-2-[2-(methylamino)ethyl]octa-4,6-dienenitrile.
What is the SMILES notation for 4-ethenyl-2-ethyl-7-fluoro-2-[2-(methylamino)ethyl]octa-4,6-dienenitrile?
The canonical SMILES for 4-ethenyl-2-ethyl-7-fluoro-2-[2-(methylamino)ethyl]octa-4,6-dienenitrile is C=CC(=CC=C(C)F)CC(C#N)(CC)CCNC.
What is the InChIKey of 4-ethenyl-2-ethyl-7-fluoro-2-[2-(methylamino)ethyl]octa-4,6-dienenitrile?
The InChIKey is JTBUITJRRHMZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2/c1-5-14(8-7-13(3)16)11-15(6-2,12-17)9-10-18-4/h5,7-8,18H,1,6,9-11H2,2-4H3.
What are the key properties of 4-ethenyl-2-ethyl-7-fluoro-2-[2-(methylamino)ethyl]octa-4,6-dienenitrile?
4-ethenyl-2-ethyl-7-fluoro-2-[2-(methylamino)ethyl]octa-4,6-dienenitrile has a molecular weight of 250.36 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-2-ethyl-7-fluoro-2-[2-(methylamino)ethyl]octa-4,6-dienenitrile is sourced from PubChem (CID 173097035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).