2-fluoro-7-[4-[1-(4-heptylcyclohexyl)ethenyl]cyclohexyl]hepta-2,4-dienenitrile

C28H44FN — CID 173304489

IUPAC2-fluoro-7-[4-[1-(4-heptylcyclohexyl)ethenyl]cyclohexyl]hepta-2,4-dienenitrile
SMILESC=C(C1CCC(CCC=CC=C(F)C#N)CC1)C1CCC(CCCCCCC)CC1
InChIInChI=1S/C28H44FN/c1-3-4-5-6-8-11-24-14-18-26(19-15-24)23(2)27-20-16-25(17-21-27)12-9-7-10-13-28(29)22-30/h7,10,13,24-27H,2-6,8-9,11-12,14-21H2,1H3
InChIKeyKUMIKKIOWSIESE-UHFFFAOYSA-N
MW413.67 g/mol
LogP9.23
Rot. Bonds12

About 2-fluoro-7-[4-[1-(4-heptylcyclohexyl)ethenyl]cyclohexyl]hepta-2,4-dienenitrile

2-fluoro-7-[4-[1-(4-heptylcyclohexyl)ethenyl]cyclohexyl]hepta-2,4-dienenitrile (PubChem CID 173304489) has the molecular formula C28H44FN and a molecular weight of 413.67 g/mol. Its IUPAC name is 2-fluoro-7-[4-[1-(4-heptylcyclohexyl)ethenyl]cyclohexyl]hepta-2,4-dienenitrile.

Molecular Properties

Compound Name2-fluoro-7-[4-[1-(4-heptylcyclohexyl)ethenyl]cyclohexyl]hepta-2,4-dienenitrile
PubChem CID173304489
Molecular FormulaC28H44FN
Molecular Weight413.67 g/mol
Exact Mass413.35
IUPAC Name2-fluoro-7-[4-[1-(4-heptylcyclohexyl)ethenyl]cyclohexyl]hepta-2,4-dienenitrile
SMILESC=C(C1CCC(CCC=CC=C(F)C#N)CC1)C1CCC(CCCCCCC)CC1
InChIInChI=1S/C28H44FN/c1-3-4-5-6-8-11-24-14-18-26(19-15-24)23(2)27-20-16-25(17-21-27)12-9-7-10-13-28(29)22-30/h7,10,13,24-27H,2-6,8-9,11-12,14-21H2,1H3
InChIKeyKUMIKKIOWSIESE-UHFFFAOYSA-N
XLogP9.23
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.67
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-fluoro-7-[4-[1-(4-heptylcyclohexyl)ethenyl]cyclohexyl]hepta-2,4-dienenitrile with MolForge

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Related Compounds

5-[4-[1-(4-butylcyclohexyl)ethenyl]cyclohexyl]-2-fluoropenta-2,4-dienenitrile
CID 173304309
2-fluoro-3-[4-[1-(4-pentylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile
CID 67590103
(E)-5-[4-[1-(4-heptylcyclohexyl)ethenyl]cyclohexyl]pent-2-enenitrile
CID 19613657
2-fluoro-5-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]pent-2-enenitrile
CID 54300257
(E)-2-fluoro-3-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]prop-2-enenitrile
CID 19613313
(2E,4E)-7-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile
CID 19613180
(2E,4E)-7-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile
CID 19613532
(E)-2-fluoro-3-[4-(4-heptylcyclohexyl)cyclohexyl]prop-2-enenitrile
CID 19613343
(4-butylcyclohexyl) 4-(4-cyano-4-fluorobut-3-enyl)cyclohexane-1-carboxylate
CID 54273208
[4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate
CID 54265131
(4-propylphenyl) 4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexane-1-carboxylate
CID 54313281
2-fluoro-7-[4-[4-[4-[4-(trifluoromethoxy)phenyl]butyl]cyclohexyl]cyclohexyl]hepta-2,4-dienenitrile
CID 54036468

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-7-[4-[1-(4-heptylcyclohexyl)ethenyl]cyclohexyl]hepta-2,4-dienenitrile?
The IUPAC name of 2-fluoro-7-[4-[1-(4-heptylcyclohexyl)ethenyl]cyclohexyl]hepta-2,4-dienenitrile (CID 173304489) is 2-fluoro-7-[4-[1-(4-heptylcyclohexyl)ethenyl]cyclohexyl]hepta-2,4-dienenitrile.
What is the SMILES notation for 2-fluoro-7-[4-[1-(4-heptylcyclohexyl)ethenyl]cyclohexyl]hepta-2,4-dienenitrile?
The canonical SMILES for 2-fluoro-7-[4-[1-(4-heptylcyclohexyl)ethenyl]cyclohexyl]hepta-2,4-dienenitrile is C=C(C1CCC(CCC=CC=C(F)C#N)CC1)C1CCC(CCCCCCC)CC1.
What is the InChIKey of 2-fluoro-7-[4-[1-(4-heptylcyclohexyl)ethenyl]cyclohexyl]hepta-2,4-dienenitrile?
The InChIKey is KUMIKKIOWSIESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44FN/c1-3-4-5-6-8-11-24-14-18-26(19-15-24)23(2)27-20-16-25(17-21-27)12-9-7-10-13-28(29)22-30/h7,10,13,24-27H,2-6,8-9,11-12,14-21H2,1H3.
What are the key properties of 2-fluoro-7-[4-[1-(4-heptylcyclohexyl)ethenyl]cyclohexyl]hepta-2,4-dienenitrile?
2-fluoro-7-[4-[1-(4-heptylcyclohexyl)ethenyl]cyclohexyl]hepta-2,4-dienenitrile has a molecular weight of 413.67 g/mol, XLogP of 9.23, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-7-[4-[1-(4-heptylcyclohexyl)ethenyl]cyclohexyl]hepta-2,4-dienenitrile is sourced from PubChem (CID 173304489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).