2-fluoro-4-[4-[(E)-4-fluorobut-2-enyl]cyclohexyl]benzonitrile

C17H19F2N — CID 67590309

IUPAC2-fluoro-4-[4-[(E)-4-fluorobut-2-enyl]cyclohexyl]benzonitrile
SMILESN#Cc1ccc(C2CCC(C/C=C/CF)CC2)cc1F
InChIInChI=1S/C17H19F2N/c18-10-2-1-3-13-4-6-14(7-5-13)15-8-9-16(12-20)17(19)11-15/h1-2,8-9,11,13-14H,3-7,10H2/b2-1+
InChIKeyWKONAOGBYKJJCK-OWOJBTEDSA-N
MW275.34 g/mol
LogP4.89
Rot. Bonds4

About 2-fluoro-4-[4-[(E)-4-fluorobut-2-enyl]cyclohexyl]benzonitrile

2-fluoro-4-[4-[(E)-4-fluorobut-2-enyl]cyclohexyl]benzonitrile (PubChem CID 67590309) has the molecular formula C17H19F2N and a molecular weight of 275.34 g/mol. Its IUPAC name is 2-fluoro-4-[4-[(E)-4-fluorobut-2-enyl]cyclohexyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[4-[(E)-4-fluorobut-2-enyl]cyclohexyl]benzonitrile
PubChem CID67590309
Molecular FormulaC17H19F2N
Molecular Weight275.34 g/mol
Exact Mass275.15
IUPAC Name2-fluoro-4-[4-[(E)-4-fluorobut-2-enyl]cyclohexyl]benzonitrile
SMILESN#Cc1ccc(C2CCC(C/C=C/CF)CC2)cc1F
InChIInChI=1S/C17H19F2N/c18-10-2-1-3-13-4-6-14(7-5-13)15-8-9-16(12-20)17(19)11-15/h1-2,8-9,11,13-14H,3-7,10H2/b2-1+
InChIKeyWKONAOGBYKJJCK-OWOJBTEDSA-N
XLogP4.89
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 54.89
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

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2-fluoro-4-[2-[4-(3-fluoroprop-2-enyl)cyclohexyl]ethyl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-[(E)-4-fluorobut-2-enyl]cyclohexyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[4-[(E)-4-fluorobut-2-enyl]cyclohexyl]benzonitrile (CID 67590309) is 2-fluoro-4-[4-[(E)-4-fluorobut-2-enyl]cyclohexyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[4-[(E)-4-fluorobut-2-enyl]cyclohexyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[4-[(E)-4-fluorobut-2-enyl]cyclohexyl]benzonitrile is N#Cc1ccc(C2CCC(C/C=C/CF)CC2)cc1F.
What is the InChIKey of 2-fluoro-4-[4-[(E)-4-fluorobut-2-enyl]cyclohexyl]benzonitrile?
The InChIKey is WKONAOGBYKJJCK-OWOJBTEDSA-N. The full InChI is InChI=1S/C17H19F2N/c18-10-2-1-3-13-4-6-14(7-5-13)15-8-9-16(12-20)17(19)11-15/h1-2,8-9,11,13-14H,3-7,10H2/b2-1+.
What are the key properties of 2-fluoro-4-[4-[(E)-4-fluorobut-2-enyl]cyclohexyl]benzonitrile?
2-fluoro-4-[4-[(E)-4-fluorobut-2-enyl]cyclohexyl]benzonitrile has a molecular weight of 275.34 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-[(E)-4-fluorobut-2-enyl]cyclohexyl]benzonitrile is sourced from PubChem (CID 67590309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).