4-[2-[4-(4-ethylphenyl)cyclohexen-1-yl]ethynyl]-2-fluorobenzonitrile

C23H20FN — CID 19983749

IUPAC4-[2-[4-(4-ethylphenyl)cyclohexen-1-yl]ethynyl]-2-fluorobenzonitrile
SMILESCCc1ccc(C2CC=C(C#Cc3ccc(C#N)c(F)c3)CC2)cc1
InChIInChI=1S/C23H20FN/c1-2-17-5-10-20(11-6-17)21-12-7-18(8-13-21)3-4-19-9-14-22(16-25)23(24)15-19/h5-7,9-11,14-15,21H,2,8,12-13H2,1H3
InChIKeyYBUWYIMSTUMAJP-UHFFFAOYSA-N
MW329.42 g/mol
LogP5.51
Rot. Bonds2

About 4-[2-[4-(4-ethylphenyl)cyclohexen-1-yl]ethynyl]-2-fluorobenzonitrile

4-[2-[4-(4-ethylphenyl)cyclohexen-1-yl]ethynyl]-2-fluorobenzonitrile (PubChem CID 19983749) has the molecular formula C23H20FN and a molecular weight of 329.42 g/mol. Its IUPAC name is 4-[2-[4-(4-ethylphenyl)cyclohexen-1-yl]ethynyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-[4-(4-ethylphenyl)cyclohexen-1-yl]ethynyl]-2-fluorobenzonitrile
PubChem CID19983749
Molecular FormulaC23H20FN
Molecular Weight329.42 g/mol
Exact Mass329.16
IUPAC Name4-[2-[4-(4-ethylphenyl)cyclohexen-1-yl]ethynyl]-2-fluorobenzonitrile
SMILESCCc1ccc(C2CC=C(C#Cc3ccc(C#N)c(F)c3)CC2)cc1
InChIInChI=1S/C23H20FN/c1-2-17-5-10-20(11-6-17)21-12-7-18(8-13-21)3-4-19-9-14-22(16-25)23(24)15-19/h5-7,9-11,14-15,21H,2,8,12-13H2,1H3
InChIKeyYBUWYIMSTUMAJP-UHFFFAOYSA-N
XLogP5.51
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.42
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohex-3-en-1-yl]benzene
CID 19983948
4-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2-fluorobenzonitrile
CID 70382865
4-(4-ethylcyclohexyl)-1-[2-(4-ethylphenyl)ethynyl]-2-fluorobenzene
CID 14365891
4-[2-(4-butylphenyl)ethynyl]-2-fluorobenzonitrile
CID 67820029
4-[2-(6-ethyl-1-fluoronaphthalen-2-yl)ethynyl]-2-fluorobenzonitrile
CID 139851411
4-[4-[2-(4-ethylcyclohexen-1-yl)ethynyl]phenyl]-3-fluorobenzonitrile
CID 19984622
4-ethyl-2-fluoro-1-[4-[2-(4-propylcyclohexen-1-yl)ethynyl]phenyl]benzene
CID 19985122
1-butoxy-4-[2-[4-(4-hexylphenyl)cyclohexen-1-yl]ethynyl]benzene
CID 19984026
4-[2-[4-(ethoxymethyl)phenyl]ethynyl]-2-fluorobenzonitrile
CID 20603172
2-fluoro-4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile
CID 54307762
2-fluoro-4-[(E)-4-[4-(4-pentylphenyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile
CID 18657103
2-fluoro-4-[2-(4-heptylphenyl)ethynyl]benzonitrile
CID 67820034

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-ethylphenyl)cyclohexen-1-yl]ethynyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-[4-(4-ethylphenyl)cyclohexen-1-yl]ethynyl]-2-fluorobenzonitrile (CID 19983749) is 4-[2-[4-(4-ethylphenyl)cyclohexen-1-yl]ethynyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-[4-(4-ethylphenyl)cyclohexen-1-yl]ethynyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-[4-(4-ethylphenyl)cyclohexen-1-yl]ethynyl]-2-fluorobenzonitrile is CCc1ccc(C2CC=C(C#Cc3ccc(C#N)c(F)c3)CC2)cc1.
What is the InChIKey of 4-[2-[4-(4-ethylphenyl)cyclohexen-1-yl]ethynyl]-2-fluorobenzonitrile?
The InChIKey is YBUWYIMSTUMAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN/c1-2-17-5-10-20(11-6-17)21-12-7-18(8-13-21)3-4-19-9-14-22(16-25)23(24)15-19/h5-7,9-11,14-15,21H,2,8,12-13H2,1H3.
What are the key properties of 4-[2-[4-(4-ethylphenyl)cyclohexen-1-yl]ethynyl]-2-fluorobenzonitrile?
4-[2-[4-(4-ethylphenyl)cyclohexen-1-yl]ethynyl]-2-fluorobenzonitrile has a molecular weight of 329.42 g/mol, XLogP of 5.51, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-ethylphenyl)cyclohexen-1-yl]ethynyl]-2-fluorobenzonitrile is sourced from PubChem (CID 19983749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).