4-[4-[4-[(E)-6-fluorohex-3-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile

C25H40FN — CID 19695518

IUPAC4-[4-[4-[(E)-6-fluorohex-3-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile
SMILESN#CC1CCC(C2CCC(C3CCC(CC/C=C/CCF)CC3)CC2)CC1
InChIInChI=1S/C25H40FN/c26-18-4-2-1-3-5-20-6-10-22(11-7-20)24-14-16-25(17-15-24)23-12-8-21(19-27)9-13-23/h1-2,20-25H,3-18H2/b2-1+
InChIKeyQWGAFQQGVROMJP-OWOJBTEDSA-N
MW373.60 g/mol
LogP7.63
Rot. Bonds7

About 4-[4-[4-[(E)-6-fluorohex-3-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile

4-[4-[4-[(E)-6-fluorohex-3-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile (PubChem CID 19695518) has the molecular formula C25H40FN and a molecular weight of 373.60 g/mol. Its IUPAC name is 4-[4-[4-[(E)-6-fluorohex-3-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[4-[4-[(E)-6-fluorohex-3-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile
PubChem CID19695518
Molecular FormulaC25H40FN
Molecular Weight373.60 g/mol
Exact Mass373.31
IUPAC Name4-[4-[4-[(E)-6-fluorohex-3-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile
SMILESN#CC1CCC(C2CCC(C3CCC(CC/C=C/CCF)CC3)CC2)CC1
InChIInChI=1S/C25H40FN/c26-18-4-2-1-3-5-20-6-10-22(11-7-20)24-14-16-25(17-15-24)23-12-8-21(19-27)9-13-23/h1-2,20-25H,3-18H2/b2-1+
InChIKeyQWGAFQQGVROMJP-OWOJBTEDSA-N
XLogP7.63
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.60
LogP ≤ 57.63
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)-6-fluorohex-3-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-[4-[4-[(E)-6-fluorohex-3-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile (CID 19695518) is 4-[4-[4-[(E)-6-fluorohex-3-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[4-[4-[(E)-6-fluorohex-3-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-[4-[4-[(E)-6-fluorohex-3-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile is N#CC1CCC(C2CCC(C3CCC(CC/C=C/CCF)CC3)CC2)CC1.
What is the InChIKey of 4-[4-[4-[(E)-6-fluorohex-3-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile?
The InChIKey is QWGAFQQGVROMJP-OWOJBTEDSA-N. The full InChI is InChI=1S/C25H40FN/c26-18-4-2-1-3-5-20-6-10-22(11-7-20)24-14-16-25(17-15-24)23-12-8-21(19-27)9-13-23/h1-2,20-25H,3-18H2/b2-1+.
What are the key properties of 4-[4-[4-[(E)-6-fluorohex-3-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile?
4-[4-[4-[(E)-6-fluorohex-3-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile has a molecular weight of 373.60 g/mol, XLogP of 7.63, 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)-6-fluorohex-3-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 19695518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).