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

C17H26FN — CID 19695483

IUPAC4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexane-1-carbonitrile
SMILESN#CC1CCC(C2CCC(/C=C/CCF)CC2)CC1
InChIInChI=1S/C17H26FN/c18-12-2-1-3-14-4-8-16(9-5-14)17-10-6-15(13-19)7-11-17/h1,3,14-17H,2,4-12H2/b3-1+
InChIKeyDUJAAHUXMHXJHV-HNQUOIGGSA-N
MW263.40 g/mol
LogP5.04
Rot. Bonds4

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

4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexane-1-carbonitrile (PubChem CID 19695483) has the molecular formula C17H26FN and a molecular weight of 263.40 g/mol. Its IUPAC name is 4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexane-1-carbonitrile
PubChem CID19695483
Molecular FormulaC17H26FN
Molecular Weight263.40 g/mol
Exact Mass263.20
IUPAC Name4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexane-1-carbonitrile
SMILESN#CC1CCC(C2CCC(/C=C/CCF)CC2)CC1
InChIInChI=1S/C17H26FN/c18-12-2-1-3-14-4-8-16(9-5-14)17-10-6-15(13-19)7-11-17/h1,3,14-17H,2,4-12H2/b3-1+
InChIKeyDUJAAHUXMHXJHV-HNQUOIGGSA-N
XLogP5.04
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500263.40
LogP ≤ 55.04
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-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexane-1-carbonitrile (CID 19695483) is 4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexane-1-carbonitrile is N#CC1CCC(C2CCC(/C=C/CCF)CC2)CC1.
What is the InChIKey of 4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexane-1-carbonitrile?
The InChIKey is DUJAAHUXMHXJHV-HNQUOIGGSA-N. The full InChI is InChI=1S/C17H26FN/c18-12-2-1-3-14-4-8-16(9-5-14)17-10-6-15(13-19)7-11-17/h1,3,14-17H,2,4-12H2/b3-1+.
What are the key properties of 4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexane-1-carbonitrile?
4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexane-1-carbonitrile has a molecular weight of 263.40 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 19695483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).