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

C24H26FN — CID 67820097

IUPAC2-fluoro-4-[2-(4-nonylphenyl)ethynyl]benzonitrile
SMILESCCCCCCCCCc1ccc(C#Cc2ccc(C#N)c(F)c2)cc1
InChIInChI=1S/C24H26FN/c1-2-3-4-5-6-7-8-9-20-10-12-21(13-11-20)14-15-22-16-17-23(19-26)24(25)18-22/h10-13,16-18H,2-9H2,1H3
InChIKeyMDAZDRKFCPSKIT-UHFFFAOYSA-N
MW347.48 g/mol
LogP6.39
Rot. Bonds8

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

2-fluoro-4-[2-(4-nonylphenyl)ethynyl]benzonitrile (PubChem CID 67820097) has the molecular formula C24H26FN and a molecular weight of 347.48 g/mol. Its IUPAC name is 2-fluoro-4-[2-(4-nonylphenyl)ethynyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[2-(4-nonylphenyl)ethynyl]benzonitrile
PubChem CID67820097
Molecular FormulaC24H26FN
Molecular Weight347.48 g/mol
Exact Mass347.20
IUPAC Name2-fluoro-4-[2-(4-nonylphenyl)ethynyl]benzonitrile
SMILESCCCCCCCCCc1ccc(C#Cc2ccc(C#N)c(F)c2)cc1
InChIInChI=1S/C24H26FN/c1-2-3-4-5-6-7-8-9-20-10-12-21(13-11-20)14-15-22-16-17-23(19-26)24(25)18-22/h10-13,16-18H,2-9H2,1H3
InChIKeyMDAZDRKFCPSKIT-UHFFFAOYSA-N
XLogP6.39
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.48
LogP ≤ 56.39
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'}

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Related Compounds

2-fluoro-4-[2-(4-heptylphenyl)ethynyl]benzonitrile
CID 67820034
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-nonylphenyl)ethynyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[2-(4-nonylphenyl)ethynyl]benzonitrile (CID 67820097) is 2-fluoro-4-[2-(4-nonylphenyl)ethynyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[2-(4-nonylphenyl)ethynyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[2-(4-nonylphenyl)ethynyl]benzonitrile is CCCCCCCCCc1ccc(C#Cc2ccc(C#N)c(F)c2)cc1.
What is the InChIKey of 2-fluoro-4-[2-(4-nonylphenyl)ethynyl]benzonitrile?
The InChIKey is MDAZDRKFCPSKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN/c1-2-3-4-5-6-7-8-9-20-10-12-21(13-11-20)14-15-22-16-17-23(19-26)24(25)18-22/h10-13,16-18H,2-9H2,1H3.
What are the key properties of 2-fluoro-4-[2-(4-nonylphenyl)ethynyl]benzonitrile?
2-fluoro-4-[2-(4-nonylphenyl)ethynyl]benzonitrile has a molecular weight of 347.48 g/mol, XLogP of 6.39, 8 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-nonylphenyl)ethynyl]benzonitrile is sourced from PubChem (CID 67820097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).