5-[4-[1-(4-butylcyclohexyl)ethenyl]cyclohexyl]-2-fluoropenta-2,4-dienenitrile

C23H34FN — CID 173304309

IUPAC5-[4-[1-(4-butylcyclohexyl)ethenyl]cyclohexyl]-2-fluoropenta-2,4-dienenitrile
SMILESC=C(C1CCC(C=CC=C(F)C#N)CC1)C1CCC(CCCC)CC1
InChIInChI=1S/C23H34FN/c1-3-4-6-19-9-13-21(14-10-19)18(2)22-15-11-20(12-16-22)7-5-8-23(24)17-25/h5,7-8,19-22H,2-4,6,9-16H2,1H3
InChIKeyNUWHVJGZTFWVBA-UHFFFAOYSA-N
MW343.53 g/mol
LogP7.28
Rot. Bonds7

About 5-[4-[1-(4-butylcyclohexyl)ethenyl]cyclohexyl]-2-fluoropenta-2,4-dienenitrile

5-[4-[1-(4-butylcyclohexyl)ethenyl]cyclohexyl]-2-fluoropenta-2,4-dienenitrile (PubChem CID 173304309) has the molecular formula C23H34FN and a molecular weight of 343.53 g/mol. Its IUPAC name is 5-[4-[1-(4-butylcyclohexyl)ethenyl]cyclohexyl]-2-fluoropenta-2,4-dienenitrile.

Molecular Properties

Compound Name5-[4-[1-(4-butylcyclohexyl)ethenyl]cyclohexyl]-2-fluoropenta-2,4-dienenitrile
PubChem CID173304309
Molecular FormulaC23H34FN
Molecular Weight343.53 g/mol
Exact Mass343.27
IUPAC Name5-[4-[1-(4-butylcyclohexyl)ethenyl]cyclohexyl]-2-fluoropenta-2,4-dienenitrile
SMILESC=C(C1CCC(C=CC=C(F)C#N)CC1)C1CCC(CCCC)CC1
InChIInChI=1S/C23H34FN/c1-3-4-6-19-9-13-21(14-10-19)18(2)22-15-11-20(12-16-22)7-5-8-23(24)17-25/h5,7-8,19-22H,2-4,6,9-16H2,1H3
InChIKeyNUWHVJGZTFWVBA-UHFFFAOYSA-N
XLogP7.28
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.53
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-3-[4-[1-(4-pentylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile
CID 67590103
2-fluoro-7-[4-[1-(4-heptylcyclohexyl)ethenyl]cyclohexyl]hepta-2,4-dienenitrile
CID 173304489
2-fluoro-5-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]penta-2,4-dienenitrile
CID 54229419
2-fluoro-3-[4-[2-(4-propylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile
CID 54223857
1-pentyl-4-[4-[(E)-2-(4-prop-1-en-2-ylcyclohexyl)ethenyl]cyclohexyl]cyclohexane
CID 142281934
(E)-2-fluoro-3-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]prop-2-enenitrile
CID 19613313
(E)-2-fluoro-3-[4-(4-heptylcyclohexyl)cyclohexyl]prop-2-enenitrile
CID 19613343
5-[4-(4-butylcyclohexyl)cyclohexyl]penta-2,4-dienenitrile
CID 54450686
(E)-5-[4-[1-(4-heptylcyclohexyl)ethenyl]cyclohexyl]pent-2-enenitrile
CID 19613657
5-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]penta-2,4-dienenitrile
CID 54291459
2-fluoro-5-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]pent-2-enenitrile
CID 54300257
2-fluoro-5-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexyl]penta-2,4-dienenitrile
CID 54229674

Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-(4-butylcyclohexyl)ethenyl]cyclohexyl]-2-fluoropenta-2,4-dienenitrile?
The IUPAC name of 5-[4-[1-(4-butylcyclohexyl)ethenyl]cyclohexyl]-2-fluoropenta-2,4-dienenitrile (CID 173304309) is 5-[4-[1-(4-butylcyclohexyl)ethenyl]cyclohexyl]-2-fluoropenta-2,4-dienenitrile.
What is the SMILES notation for 5-[4-[1-(4-butylcyclohexyl)ethenyl]cyclohexyl]-2-fluoropenta-2,4-dienenitrile?
The canonical SMILES for 5-[4-[1-(4-butylcyclohexyl)ethenyl]cyclohexyl]-2-fluoropenta-2,4-dienenitrile is C=C(C1CCC(C=CC=C(F)C#N)CC1)C1CCC(CCCC)CC1.
What is the InChIKey of 5-[4-[1-(4-butylcyclohexyl)ethenyl]cyclohexyl]-2-fluoropenta-2,4-dienenitrile?
The InChIKey is NUWHVJGZTFWVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34FN/c1-3-4-6-19-9-13-21(14-10-19)18(2)22-15-11-20(12-16-22)7-5-8-23(24)17-25/h5,7-8,19-22H,2-4,6,9-16H2,1H3.
What are the key properties of 5-[4-[1-(4-butylcyclohexyl)ethenyl]cyclohexyl]-2-fluoropenta-2,4-dienenitrile?
5-[4-[1-(4-butylcyclohexyl)ethenyl]cyclohexyl]-2-fluoropenta-2,4-dienenitrile has a molecular weight of 343.53 g/mol, XLogP of 7.28, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-(4-butylcyclohexyl)ethenyl]cyclohexyl]-2-fluoropenta-2,4-dienenitrile is sourced from PubChem (CID 173304309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).