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

C26H42FN — CID 19695177

IUPAC4-[4-[4-[(E)-7-fluorohept-1-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile
SMILESN#CC1CCC(C2CCC(C3CCC(/C=C/CCCCCF)CC3)CC2)CC1
InChIInChI=1S/C26H42FN/c27-19-5-3-1-2-4-6-21-7-11-23(12-8-21)25-15-17-26(18-16-25)24-13-9-22(20-28)10-14-24/h4,6,21-26H,1-3,5,7-19H2/b6-4+
InChIKeyYIUIYUYUEUBXAV-GQCTYLIASA-N
MW387.63 g/mol
LogP8.02
Rot. Bonds8

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

4-[4-[4-[(E)-7-fluorohept-1-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile (PubChem CID 19695177) has the molecular formula C26H42FN and a molecular weight of 387.63 g/mol. Its IUPAC name is 4-[4-[4-[(E)-7-fluorohept-1-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[4-[4-[(E)-7-fluorohept-1-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile
PubChem CID19695177
Molecular FormulaC26H42FN
Molecular Weight387.63 g/mol
Exact Mass387.33
IUPAC Name4-[4-[4-[(E)-7-fluorohept-1-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile
SMILESN#CC1CCC(C2CCC(C3CCC(/C=C/CCCCCF)CC3)CC2)CC1
InChIInChI=1S/C26H42FN/c27-19-5-3-1-2-4-6-21-7-11-23(12-8-21)25-15-17-26(18-16-25)24-13-9-22(20-28)10-14-24/h4,6,21-26H,1-3,5,7-19H2/b6-4+
InChIKeyYIUIYUYUEUBXAV-GQCTYLIASA-N
XLogP8.02
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.63
LogP ≤ 58.02
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
4-[4-[(E)-7-fluorohept-3-enyl]cyclohexyl]cyclohexane-1-carbonitrile
CID 19695180
4-[4-[4-[(E)-5-fluorohept-1-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile
CID 19695226
4-[2-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]ethyl]cyclohexane-1-carbonitrile
CID 19695247
4-[2-[4-[(E)-7-fluorohept-3-enyl]cyclohexyl]ethyl]cyclohexane-1-carbonitrile
CID 19695271
4-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile
CID 19695282
4-[4-[(E)-6-fluorohex-3-enyl]cyclohexen-1-yl]cyclohexane-1-carbonitrile
CID 19695420
4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexane-1-carbonitrile
CID 19695483
6-[4-[4-[(E)-4,4-difluorobut-1-enyl]cyclohexyl]cyclohexyl]-6-fluorocyclohexa-2,4-diene-1-carbonitrile
CID 19695497
4-[4-[4-[(E)-5-fluorohept-3-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile
CID 19695506
4-[4-[4-[(E)-6-fluorohex-3-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile
CID 19695518
4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]cyclohexane-1-carbonitrile
CID 19695524

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(E)-7-fluorohept-1-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-[4-[4-[(E)-7-fluorohept-1-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile (CID 19695177) is 4-[4-[4-[(E)-7-fluorohept-1-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[4-[4-[(E)-7-fluorohept-1-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-[4-[4-[(E)-7-fluorohept-1-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile is N#CC1CCC(C2CCC(C3CCC(/C=C/CCCCCF)CC3)CC2)CC1.
What is the InChIKey of 4-[4-[4-[(E)-7-fluorohept-1-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile?
The InChIKey is YIUIYUYUEUBXAV-GQCTYLIASA-N. The full InChI is InChI=1S/C26H42FN/c27-19-5-3-1-2-4-6-21-7-11-23(12-8-21)25-15-17-26(18-16-25)24-13-9-22(20-28)10-14-24/h4,6,21-26H,1-3,5,7-19H2/b6-4+.
What are the key properties of 4-[4-[4-[(E)-7-fluorohept-1-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile?
4-[4-[4-[(E)-7-fluorohept-1-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile has a molecular weight of 387.63 g/mol, XLogP of 8.02, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[(E)-7-fluorohept-1-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 19695177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).