4-[4-[4-[(E)-5-fluorohept-1-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile

C26H42FN — CID 19695226

IUPAC4-[4-[4-[(E)-5-fluorohept-1-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile
SMILESCCC(F)CC/C=C/C1CCC(C2CCC(C3CCC(C#N)CC3)CC2)CC1
InChIInChI=1S/C26H42FN/c1-2-26(27)6-4-3-5-20-7-11-22(12-8-20)24-15-17-25(18-16-24)23-13-9-21(19-28)10-14-23/h3,5,20-26H,2,4,6-18H2,1H3/b5-3+
InChIKeyZKBPYWXZBPSCKZ-HWKANZROSA-N
MW387.63 g/mol
LogP8.01
Rot. Bonds7

About 4-[4-[4-[(E)-5-fluorohept-1-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile

4-[4-[4-[(E)-5-fluorohept-1-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile (PubChem CID 19695226) has the molecular formula C26H42FN and a molecular weight of 387.63 g/mol. Its IUPAC name is 4-[4-[4-[(E)-5-fluorohept-1-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[4-[4-[(E)-5-fluorohept-1-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile
PubChem CID19695226
Molecular FormulaC26H42FN
Molecular Weight387.63 g/mol
Exact Mass387.33
IUPAC Name4-[4-[4-[(E)-5-fluorohept-1-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile
SMILESCCC(F)CC/C=C/C1CCC(C2CCC(C3CCC(C#N)CC3)CC2)CC1
InChIInChI=1S/C26H42FN/c1-2-26(27)6-4-3-5-20-7-11-22(12-8-20)24-15-17-25(18-16-24)23-13-9-21(19-28)10-14-23/h3,5,20-26H,2,4,6-18H2,1H3/b5-3+
InChIKeyZKBPYWXZBPSCKZ-HWKANZROSA-N
XLogP8.01
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.63
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(E)-5-fluorohept-1-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-[4-[4-[(E)-5-fluorohept-1-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile (CID 19695226) is 4-[4-[4-[(E)-5-fluorohept-1-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[4-[4-[(E)-5-fluorohept-1-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-[4-[4-[(E)-5-fluorohept-1-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile is CCC(F)CC/C=C/C1CCC(C2CCC(C3CCC(C#N)CC3)CC2)CC1.
What is the InChIKey of 4-[4-[4-[(E)-5-fluorohept-1-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile?
The InChIKey is ZKBPYWXZBPSCKZ-HWKANZROSA-N. The full InChI is InChI=1S/C26H42FN/c1-2-26(27)6-4-3-5-20-7-11-22(12-8-20)24-15-17-25(18-16-24)23-13-9-21(19-28)10-14-23/h3,5,20-26H,2,4,6-18H2,1H3/b5-3+.
What are the key properties of 4-[4-[4-[(E)-5-fluorohept-1-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile?
4-[4-[4-[(E)-5-fluorohept-1-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile has a molecular weight of 387.63 g/mol, XLogP of 8.01, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[(E)-5-fluorohept-1-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 19695226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).