2-fluoro-4-[2-(4-heptylphenyl)ethynyl]benzonitrile

C22H22FN — CID 67820034

IUPAC2-fluoro-4-[2-(4-heptylphenyl)ethynyl]benzonitrile
SMILESCCCCCCCc1ccc(C#Cc2ccc(C#N)c(F)c2)cc1
InChIInChI=1S/C22H22FN/c1-2-3-4-5-6-7-18-8-10-19(11-9-18)12-13-20-14-15-21(17-24)22(23)16-20/h8-11,14-16H,2-7H2,1H3
InChIKeyCKVGEFNEPMSKFJ-UHFFFAOYSA-N
MW319.42 g/mol
LogP5.61
Rot. Bonds6

About 2-fluoro-4-[2-(4-heptylphenyl)ethynyl]benzonitrile

2-fluoro-4-[2-(4-heptylphenyl)ethynyl]benzonitrile (PubChem CID 67820034) has the molecular formula C22H22FN and a molecular weight of 319.42 g/mol. Its IUPAC name is 2-fluoro-4-[2-(4-heptylphenyl)ethynyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[2-(4-heptylphenyl)ethynyl]benzonitrile
PubChem CID67820034
Molecular FormulaC22H22FN
Molecular Weight319.42 g/mol
Exact Mass319.17
IUPAC Name2-fluoro-4-[2-(4-heptylphenyl)ethynyl]benzonitrile
SMILESCCCCCCCc1ccc(C#Cc2ccc(C#N)c(F)c2)cc1
InChIInChI=1S/C22H22FN/c1-2-3-4-5-6-7-18-8-10-19(11-9-18)12-13-20-14-15-21(17-24)22(23)16-20/h8-11,14-16H,2-7H2,1H3
InChIKeyCKVGEFNEPMSKFJ-UHFFFAOYSA-N
XLogP5.61
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.42
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-fluoro-4-[2-(4-heptylphenyl)ethynyl]benzonitrile 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

2-fluoro-4-[2-(4-nonylphenyl)ethynyl]benzonitrile
CID 67820097
4-[2-(4-butylphenyl)ethynyl]-2-fluorobenzonitrile
CID 67820029
2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene
CID 18959969
2-fluoro-1-[2-(4-heptylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene
CID 54074028
1,4-difluoro-2-[2-(4-heptylphenyl)ethynyl]-5-[2-(4-nonylphenyl)ethynyl]benzene
CID 18960043
1-ethyl-2-fluoro-4-[2-[2-fluoro-4-[2-(4-heptylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112359
1-[2-(4-decylphenyl)ethynyl]-2,4-difluorobenzene
CID 139909517
2-fluoro-1-hexyl-4-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112264
1-butyl-2-fluoro-4-[2-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112243
2-fluoro-4-[2-(4-pentoxyphenyl)ethynyl]benzonitrile
CID 139767001
4-[2-[2-fluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 54294239
2,3-difluoro-6-[2-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139859006

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-(4-heptylphenyl)ethynyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[2-(4-heptylphenyl)ethynyl]benzonitrile (CID 67820034) is 2-fluoro-4-[2-(4-heptylphenyl)ethynyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[2-(4-heptylphenyl)ethynyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[2-(4-heptylphenyl)ethynyl]benzonitrile is CCCCCCCc1ccc(C#Cc2ccc(C#N)c(F)c2)cc1.
What is the InChIKey of 2-fluoro-4-[2-(4-heptylphenyl)ethynyl]benzonitrile?
The InChIKey is CKVGEFNEPMSKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN/c1-2-3-4-5-6-7-18-8-10-19(11-9-18)12-13-20-14-15-21(17-24)22(23)16-20/h8-11,14-16H,2-7H2,1H3.
What are the key properties of 2-fluoro-4-[2-(4-heptylphenyl)ethynyl]benzonitrile?
2-fluoro-4-[2-(4-heptylphenyl)ethynyl]benzonitrile has a molecular weight of 319.42 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-(4-heptylphenyl)ethynyl]benzonitrile is sourced from PubChem (CID 67820034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).