4-[2-[4-[(E)-7-fluorohept-3-enyl]cyclohexyl]ethyl]cyclohexane-1-carbonitrile

C22H36FN — CID 19695271

IUPAC4-[2-[4-[(E)-7-fluorohept-3-enyl]cyclohexyl]ethyl]cyclohexane-1-carbonitrile
SMILESN#CC1CCC(CCC2CCC(CC/C=C/CCCF)CC2)CC1
InChIInChI=1S/C22H36FN/c23-17-5-3-1-2-4-6-19-7-9-20(10-8-19)11-12-21-13-15-22(18-24)16-14-21/h1-2,19-22H,3-17H2/b2-1+
InChIKeyHXDZDQSYLSNLFX-OWOJBTEDSA-N
MW333.54 g/mol
LogP6.99
Rot. Bonds9

About 4-[2-[4-[(E)-7-fluorohept-3-enyl]cyclohexyl]ethyl]cyclohexane-1-carbonitrile

4-[2-[4-[(E)-7-fluorohept-3-enyl]cyclohexyl]ethyl]cyclohexane-1-carbonitrile (PubChem CID 19695271) has the molecular formula C22H36FN and a molecular weight of 333.54 g/mol. Its IUPAC name is 4-[2-[4-[(E)-7-fluorohept-3-enyl]cyclohexyl]ethyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[2-[4-[(E)-7-fluorohept-3-enyl]cyclohexyl]ethyl]cyclohexane-1-carbonitrile
PubChem CID19695271
Molecular FormulaC22H36FN
Molecular Weight333.54 g/mol
Exact Mass333.28
IUPAC Name4-[2-[4-[(E)-7-fluorohept-3-enyl]cyclohexyl]ethyl]cyclohexane-1-carbonitrile
SMILESN#CC1CCC(CCC2CCC(CC/C=C/CCCF)CC2)CC1
InChIInChI=1S/C22H36FN/c23-17-5-3-1-2-4-6-19-7-9-20(10-8-19)11-12-21-13-15-22(18-24)16-14-21/h1-2,19-22H,3-17H2/b2-1+
InChIKeyHXDZDQSYLSNLFX-OWOJBTEDSA-N
XLogP6.99
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.54
LogP ≤ 56.99
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

4'-Propen-1-ylbicyclohexyl-4-carbonitrile
CID 18997882
(E)-3-[4-[1-(4-butylcyclohexyl)ethenyl]cyclohexyl]-2-fluoroprop-2-enenitrile
CID 19612709
(E)-2-fluoro-3-[4-[1-(4-pentylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile
CID 19612909
(E)-3-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]-2-fluoroprop-2-enenitrile
CID 19612936
(E)-3-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]-2-fluoroprop-2-enenitrile
CID 19613024
(E)-2-fluoro-3-[4-[1-(4-heptylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile
CID 19613042
(E)-2-fluoro-3-[4-[1-(4-propylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile
CID 19613078
(E)-2-fluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]prop-2-enenitrile
CID 19613179
(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
(E)-2-fluoro-3-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]prop-2-enenitrile
CID 19613682
(E)-2-fluoro-3-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]prop-2-enenitrile
CID 19613767

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(E)-7-fluorohept-3-enyl]cyclohexyl]ethyl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-[2-[4-[(E)-7-fluorohept-3-enyl]cyclohexyl]ethyl]cyclohexane-1-carbonitrile (CID 19695271) is 4-[2-[4-[(E)-7-fluorohept-3-enyl]cyclohexyl]ethyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[2-[4-[(E)-7-fluorohept-3-enyl]cyclohexyl]ethyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-[2-[4-[(E)-7-fluorohept-3-enyl]cyclohexyl]ethyl]cyclohexane-1-carbonitrile is N#CC1CCC(CCC2CCC(CC/C=C/CCCF)CC2)CC1.
What is the InChIKey of 4-[2-[4-[(E)-7-fluorohept-3-enyl]cyclohexyl]ethyl]cyclohexane-1-carbonitrile?
The InChIKey is HXDZDQSYLSNLFX-OWOJBTEDSA-N. The full InChI is InChI=1S/C22H36FN/c23-17-5-3-1-2-4-6-19-7-9-20(10-8-19)11-12-21-13-15-22(18-24)16-14-21/h1-2,19-22H,3-17H2/b2-1+.
What are the key properties of 4-[2-[4-[(E)-7-fluorohept-3-enyl]cyclohexyl]ethyl]cyclohexane-1-carbonitrile?
4-[2-[4-[(E)-7-fluorohept-3-enyl]cyclohexyl]ethyl]cyclohexane-1-carbonitrile has a molecular weight of 333.54 g/mol, XLogP of 6.99, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(E)-7-fluorohept-3-enyl]cyclohexyl]ethyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 19695271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).