4-[4-[(E)-6,6-difluorohex-2-enyl]cyclohexyl]benzonitrile

C19H23F2N — CID 19695304

IUPAC4-[4-[(E)-6,6-difluorohex-2-enyl]cyclohexyl]benzonitrile
SMILESN#Cc1ccc(C2CCC(C/C=C/CCC(F)F)CC2)cc1
InChIInChI=1S/C19H23F2N/c20-19(21)5-3-1-2-4-15-6-10-17(11-7-15)18-12-8-16(14-22)9-13-18/h1-2,8-9,12-13,15,17,19H,3-7,10-11H2/b2-1+
InChIKeyCLKZCJAKFGVQIQ-OWOJBTEDSA-N
MW303.40 g/mol
LogP5.82
Rot. Bonds6

About 4-[4-[(E)-6,6-difluorohex-2-enyl]cyclohexyl]benzonitrile

4-[4-[(E)-6,6-difluorohex-2-enyl]cyclohexyl]benzonitrile (PubChem CID 19695304) has the molecular formula C19H23F2N and a molecular weight of 303.40 g/mol. Its IUPAC name is 4-[4-[(E)-6,6-difluorohex-2-enyl]cyclohexyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(E)-6,6-difluorohex-2-enyl]cyclohexyl]benzonitrile
PubChem CID19695304
Molecular FormulaC19H23F2N
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name4-[4-[(E)-6,6-difluorohex-2-enyl]cyclohexyl]benzonitrile
SMILESN#Cc1ccc(C2CCC(C/C=C/CCC(F)F)CC2)cc1
InChIInChI=1S/C19H23F2N/c20-19(21)5-3-1-2-4-15-6-10-17(11-7-15)18-12-8-16(14-22)9-13-18/h1-2,8-9,12-13,15,17,19H,3-7,10-11H2/b2-1+
InChIKeyCLKZCJAKFGVQIQ-OWOJBTEDSA-N
XLogP5.82
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.40
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(3-fluoroprop-2-enyl)cyclohexyl]benzonitrile
CID 54020861
(E)-4-[4-(4-cyanophenyl)cyclohexyl]but-2-enoic acid
CID 67642976
4-[4-[(E)-4,4-difluorobut-1-enyl]cyclohexyl]benzonitrile
CID 18179288
(E)-4-[4-[4-(4-cyanophenyl)cyclohexyl]cyclohexyl]but-2-enoic acid
CID 67642810
4-[4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]cyclohexyl]benzonitrile
CID 70442568
4-[4-[2-[(E)-oct-5-enoxy]ethyl]cyclohexyl]benzonitrile
CID 19768969
4-[4-(3-methylpentyl)cyclohexyl]benzonitrile
CID 22755305
4-[4-[[(E)-oct-3-enoxy]methyl]cyclohexyl]benzonitrile
CID 19768986
4-[4-(5-oxopent-3-enyl)cyclohexyl]benzonitrile
CID 56637470
4-[4-(3-hept-4-enoxypropyl)cyclohexyl]benzonitrile
CID 54041694
4-[[4-(4-but-2-enylcyclohexyl)phenyl]-difluoromethoxy]benzonitrile
CID 70177123
4-[4-[4-(4-cyanobut-3-enyl)cyclohexyl]cyclohexyl]benzonitrile
CID 54106459

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-6,6-difluorohex-2-enyl]cyclohexyl]benzonitrile?
The IUPAC name of 4-[4-[(E)-6,6-difluorohex-2-enyl]cyclohexyl]benzonitrile (CID 19695304) is 4-[4-[(E)-6,6-difluorohex-2-enyl]cyclohexyl]benzonitrile.
What is the SMILES notation for 4-[4-[(E)-6,6-difluorohex-2-enyl]cyclohexyl]benzonitrile?
The canonical SMILES for 4-[4-[(E)-6,6-difluorohex-2-enyl]cyclohexyl]benzonitrile is N#Cc1ccc(C2CCC(C/C=C/CCC(F)F)CC2)cc1.
What is the InChIKey of 4-[4-[(E)-6,6-difluorohex-2-enyl]cyclohexyl]benzonitrile?
The InChIKey is CLKZCJAKFGVQIQ-OWOJBTEDSA-N. The full InChI is InChI=1S/C19H23F2N/c20-19(21)5-3-1-2-4-15-6-10-17(11-7-15)18-12-8-16(14-22)9-13-18/h1-2,8-9,12-13,15,17,19H,3-7,10-11H2/b2-1+.
What are the key properties of 4-[4-[(E)-6,6-difluorohex-2-enyl]cyclohexyl]benzonitrile?
4-[4-[(E)-6,6-difluorohex-2-enyl]cyclohexyl]benzonitrile has a molecular weight of 303.40 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-6,6-difluorohex-2-enyl]cyclohexyl]benzonitrile is sourced from PubChem (CID 19695304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).