2-fluoro-4-[4-[4-(4-prop-2-enylcyclohexyl)butyl]cyclohexyl]benzonitrile

C26H36FN — CID 67748222

IUPAC2-fluoro-4-[4-[4-(4-prop-2-enylcyclohexyl)butyl]cyclohexyl]benzonitrile
SMILESC=CCC1CCC(CCCCC2CCC(c3ccc(C#N)c(F)c3)CC2)CC1
InChIInChI=1S/C26H36FN/c1-2-5-20-8-10-21(11-9-20)6-3-4-7-22-12-14-23(15-13-22)24-16-17-25(19-28)26(27)18-24/h2,16-18,20-23H,1,3-15H2
InChIKeyBTSDYDVKSYODMU-UHFFFAOYSA-N
MW381.58 g/mol
LogP7.91
Rot. Bonds8

About 2-fluoro-4-[4-[4-(4-prop-2-enylcyclohexyl)butyl]cyclohexyl]benzonitrile

2-fluoro-4-[4-[4-(4-prop-2-enylcyclohexyl)butyl]cyclohexyl]benzonitrile (PubChem CID 67748222) has the molecular formula C26H36FN and a molecular weight of 381.58 g/mol. Its IUPAC name is 2-fluoro-4-[4-[4-(4-prop-2-enylcyclohexyl)butyl]cyclohexyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[4-[4-(4-prop-2-enylcyclohexyl)butyl]cyclohexyl]benzonitrile
PubChem CID67748222
Molecular FormulaC26H36FN
Molecular Weight381.58 g/mol
Exact Mass381.28
IUPAC Name2-fluoro-4-[4-[4-(4-prop-2-enylcyclohexyl)butyl]cyclohexyl]benzonitrile
SMILESC=CCC1CCC(CCCCC2CCC(c3ccc(C#N)c(F)c3)CC2)CC1
InChIInChI=1S/C26H36FN/c1-2-5-20-8-10-21(11-9-20)6-3-4-7-22-12-14-23(15-13-22)24-16-17-25(19-28)26(27)18-24/h2,16-18,20-23H,1,3-15H2
InChIKeyBTSDYDVKSYODMU-UHFFFAOYSA-N
XLogP7.91
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.58
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-(4-hept-6-enylcyclohexyl)benzonitrile
CID 21292386
4-(4-prop-2-enylcyclohexyl)benzene-1,2-dicarbonitrile
CID 70523422
2-fluoro-4-[4-[2-[4-[(E)-3-fluoroprop-2-enyl]cyclohexyl]ethyl]cyclohexyl]benzonitrile
CID 67859298
2-fluoro-4-[4-[(E)-4-fluorobut-2-enyl]cyclohexyl]benzonitrile
CID 67590309
2-fluoro-4-[4-[4-(5-fluoropent-4-enyl)cyclohexyl]phenyl]benzonitrile
CID 54368056
2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzonitrile
CID 18657439
2-fluoro-4-(9-heptyl-6-silaspiro[5.5]undecan-3-yl)benzonitrile
CID 139675581
2-fluoro-4-(4-fluorocyclohexyl)benzonitrile
CID 18344277
4-[(2R,4aR,6R,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-fluorobenzonitrile
CID 20809571
2-fluoro-4-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzonitrile
CID 58699021
2,6-difluoro-4-[4-[(E)-2-(4-prop-2-enylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 67741326
4-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2-fluorobenzonitrile
CID 70382865

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-[4-(4-prop-2-enylcyclohexyl)butyl]cyclohexyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[4-[4-(4-prop-2-enylcyclohexyl)butyl]cyclohexyl]benzonitrile (CID 67748222) is 2-fluoro-4-[4-[4-(4-prop-2-enylcyclohexyl)butyl]cyclohexyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[4-[4-(4-prop-2-enylcyclohexyl)butyl]cyclohexyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[4-[4-(4-prop-2-enylcyclohexyl)butyl]cyclohexyl]benzonitrile is C=CCC1CCC(CCCCC2CCC(c3ccc(C#N)c(F)c3)CC2)CC1.
What is the InChIKey of 2-fluoro-4-[4-[4-(4-prop-2-enylcyclohexyl)butyl]cyclohexyl]benzonitrile?
The InChIKey is BTSDYDVKSYODMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36FN/c1-2-5-20-8-10-21(11-9-20)6-3-4-7-22-12-14-23(15-13-22)24-16-17-25(19-28)26(27)18-24/h2,16-18,20-23H,1,3-15H2.
What are the key properties of 2-fluoro-4-[4-[4-(4-prop-2-enylcyclohexyl)butyl]cyclohexyl]benzonitrile?
2-fluoro-4-[4-[4-(4-prop-2-enylcyclohexyl)butyl]cyclohexyl]benzonitrile has a molecular weight of 381.58 g/mol, XLogP of 7.91, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-[4-(4-prop-2-enylcyclohexyl)butyl]cyclohexyl]benzonitrile is sourced from PubChem (CID 67748222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).