6-[4-[4-[(E)-4,4-difluorobut-1-enyl]cyclohexyl]cyclohexyl]-6-fluorocyclohexa-2,4-diene-1-carbonitrile

C23H30F3N — CID 19695497

IUPAC6-[4-[4-[(E)-4,4-difluorobut-1-enyl]cyclohexyl]cyclohexyl]-6-fluorocyclohexa-2,4-diene-1-carbonitrile
SMILESN#CC1C=CC=CC1(F)C1CCC(C2CCC(/C=C/CC(F)F)CC2)CC1
InChIInChI=1S/C23H30F3N/c24-22(25)6-3-4-17-7-9-18(10-8-17)19-11-13-20(14-12-19)23(26)15-2-1-5-21(23)16-27/h1-5,15,17-22H,6-14H2/b4-3+
InChIKeyUXLSKMCAHDDWOK-ONEGZZNKSA-N
MW377.49 g/mol
LogP6.78
Rot. Bonds5

About 6-[4-[4-[(E)-4,4-difluorobut-1-enyl]cyclohexyl]cyclohexyl]-6-fluorocyclohexa-2,4-diene-1-carbonitrile

6-[4-[4-[(E)-4,4-difluorobut-1-enyl]cyclohexyl]cyclohexyl]-6-fluorocyclohexa-2,4-diene-1-carbonitrile (PubChem CID 19695497) has the molecular formula C23H30F3N and a molecular weight of 377.49 g/mol. Its IUPAC name is 6-[4-[4-[(E)-4,4-difluorobut-1-enyl]cyclohexyl]cyclohexyl]-6-fluorocyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name6-[4-[4-[(E)-4,4-difluorobut-1-enyl]cyclohexyl]cyclohexyl]-6-fluorocyclohexa-2,4-diene-1-carbonitrile
PubChem CID19695497
Molecular FormulaC23H30F3N
Molecular Weight377.49 g/mol
Exact Mass377.23
IUPAC Name6-[4-[4-[(E)-4,4-difluorobut-1-enyl]cyclohexyl]cyclohexyl]-6-fluorocyclohexa-2,4-diene-1-carbonitrile
SMILESN#CC1C=CC=CC1(F)C1CCC(C2CCC(/C=C/CC(F)F)CC2)CC1
InChIInChI=1S/C23H30F3N/c24-22(25)6-3-4-17-7-9-18(10-8-17)19-11-13-20(14-12-19)23(26)15-2-1-5-21(23)16-27/h1-5,15,17-22H,6-14H2/b4-3+
InChIKeyUXLSKMCAHDDWOK-ONEGZZNKSA-N
XLogP6.78
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.49
LogP ≤ 56.78
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 6-[4-[4-[(E)-4,4-difluorobut-1-enyl]cyclohexyl]cyclohexyl]-6-fluorocyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 6-[4-[4-[(E)-4,4-difluorobut-1-enyl]cyclohexyl]cyclohexyl]-6-fluorocyclohexa-2,4-diene-1-carbonitrile (CID 19695497) is 6-[4-[4-[(E)-4,4-difluorobut-1-enyl]cyclohexyl]cyclohexyl]-6-fluorocyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 6-[4-[4-[(E)-4,4-difluorobut-1-enyl]cyclohexyl]cyclohexyl]-6-fluorocyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 6-[4-[4-[(E)-4,4-difluorobut-1-enyl]cyclohexyl]cyclohexyl]-6-fluorocyclohexa-2,4-diene-1-carbonitrile is N#CC1C=CC=CC1(F)C1CCC(C2CCC(/C=C/CC(F)F)CC2)CC1.
What is the InChIKey of 6-[4-[4-[(E)-4,4-difluorobut-1-enyl]cyclohexyl]cyclohexyl]-6-fluorocyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is UXLSKMCAHDDWOK-ONEGZZNKSA-N. The full InChI is InChI=1S/C23H30F3N/c24-22(25)6-3-4-17-7-9-18(10-8-17)19-11-13-20(14-12-19)23(26)15-2-1-5-21(23)16-27/h1-5,15,17-22H,6-14H2/b4-3+.
What are the key properties of 6-[4-[4-[(E)-4,4-difluorobut-1-enyl]cyclohexyl]cyclohexyl]-6-fluorocyclohexa-2,4-diene-1-carbonitrile?
6-[4-[4-[(E)-4,4-difluorobut-1-enyl]cyclohexyl]cyclohexyl]-6-fluorocyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 377.49 g/mol, XLogP of 6.78, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[(E)-4,4-difluorobut-1-enyl]cyclohexyl]cyclohexyl]-6-fluorocyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 19695497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).