4-[4-[2-(4-ethylcyclohexen-1-yl)ethynyl]phenyl]-3-fluorobenzonitrile

C23H20FN — CID 19984622

IUPAC4-[4-[2-(4-ethylcyclohexen-1-yl)ethynyl]phenyl]-3-fluorobenzonitrile
SMILESCCC1CC=C(C#Cc2ccc(-c3ccc(C#N)cc3F)cc2)CC1
InChIInChI=1S/C23H20FN/c1-2-17-3-5-18(6-4-17)7-8-19-9-12-21(13-10-19)22-14-11-20(16-25)15-23(22)24/h5,9-15,17H,2-4,6H2,1H3
InChIKeyRXCZYOPKCYDBHC-UHFFFAOYSA-N
MW329.42 g/mol
LogP5.85
Rot. Bonds2

About 4-[4-[2-(4-ethylcyclohexen-1-yl)ethynyl]phenyl]-3-fluorobenzonitrile

4-[4-[2-(4-ethylcyclohexen-1-yl)ethynyl]phenyl]-3-fluorobenzonitrile (PubChem CID 19984622) has the molecular formula C23H20FN and a molecular weight of 329.42 g/mol. Its IUPAC name is 4-[4-[2-(4-ethylcyclohexen-1-yl)ethynyl]phenyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-[2-(4-ethylcyclohexen-1-yl)ethynyl]phenyl]-3-fluorobenzonitrile
PubChem CID19984622
Molecular FormulaC23H20FN
Molecular Weight329.42 g/mol
Exact Mass329.16
IUPAC Name4-[4-[2-(4-ethylcyclohexen-1-yl)ethynyl]phenyl]-3-fluorobenzonitrile
SMILESCCC1CC=C(C#Cc2ccc(-c3ccc(C#N)cc3F)cc2)CC1
InChIInChI=1S/C23H20FN/c1-2-17-3-5-18(6-4-17)7-8-19-9-12-21(13-10-19)22-14-11-20(16-25)15-23(22)24/h5,9-15,17H,2-4,6H2,1H3
InChIKeyRXCZYOPKCYDBHC-UHFFFAOYSA-N
XLogP5.85
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 ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-[4-[2-(4-ethylcyclohexen-1-yl)ethynyl]phenyl]-3-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-ethyl-2-fluoro-1-[4-[2-(4-propylcyclohexen-1-yl)ethynyl]phenyl]benzene
CID 19985122
2-fluoro-1-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]-4-propylbenzene
CID 19983727
1-fluoro-4-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]benzene
CID 19984698
CID 22924554
CID 22924554
4-[2-[4-(4-ethylphenyl)cyclohexen-1-yl]ethynyl]-2-fluorobenzonitrile
CID 19983749
1-(4-butylcyclohexyl)-4-[2-(4-ethylcyclohexen-1-yl)ethynyl]benzene
CID 19983860
1-butoxy-4-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]benzene
CID 19984488
1-but-2-enyl-4-[4-[4-(4-ethylcyclohexen-1-yl)-2-fluorophenyl]phenyl]-2,3-difluorobenzene
CID 77343762
1-ethyl-4-[4-(4-ethylcyclohexen-1-yl)phenyl]-2,3-difluorobenzene
CID 142297519
4-(4-butylcyclohexen-1-yl)benzonitrile
CID 575809
3-fluoro-4-[4-(hydroxymethyl)-3-methylphenyl]benzonitrile
CID 71192142
4-(2-fluoro-4-methylphenyl)benzonitrile
CID 18724351

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-ethylcyclohexen-1-yl)ethynyl]phenyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[4-[2-(4-ethylcyclohexen-1-yl)ethynyl]phenyl]-3-fluorobenzonitrile (CID 19984622) is 4-[4-[2-(4-ethylcyclohexen-1-yl)ethynyl]phenyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[4-[2-(4-ethylcyclohexen-1-yl)ethynyl]phenyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[4-[2-(4-ethylcyclohexen-1-yl)ethynyl]phenyl]-3-fluorobenzonitrile is CCC1CC=C(C#Cc2ccc(-c3ccc(C#N)cc3F)cc2)CC1.
What is the InChIKey of 4-[4-[2-(4-ethylcyclohexen-1-yl)ethynyl]phenyl]-3-fluorobenzonitrile?
The InChIKey is RXCZYOPKCYDBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN/c1-2-17-3-5-18(6-4-17)7-8-19-9-12-21(13-10-19)22-14-11-20(16-25)15-23(22)24/h5,9-15,17H,2-4,6H2,1H3.
What are the key properties of 4-[4-[2-(4-ethylcyclohexen-1-yl)ethynyl]phenyl]-3-fluorobenzonitrile?
4-[4-[2-(4-ethylcyclohexen-1-yl)ethynyl]phenyl]-3-fluorobenzonitrile has a molecular weight of 329.42 g/mol, XLogP of 5.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-ethylcyclohexen-1-yl)ethynyl]phenyl]-3-fluorobenzonitrile is sourced from PubChem (CID 19984622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).