4-[2-(4-butylphenyl)ethynyl]-2-fluorobenzonitrile

C19H16FN — CID 67820029

IUPAC4-[2-(4-butylphenyl)ethynyl]-2-fluorobenzonitrile
SMILESCCCCc1ccc(C#Cc2ccc(C#N)c(F)c2)cc1
InChIInChI=1S/C19H16FN/c1-2-3-4-15-5-7-16(8-6-15)9-10-17-11-12-18(14-21)19(20)13-17/h5-8,11-13H,2-4H2,1H3
InChIKeyXPEHIIDAATUXAU-UHFFFAOYSA-N
MW277.34 g/mol
LogP4.44
Rot. Bonds3

About 4-[2-(4-butylphenyl)ethynyl]-2-fluorobenzonitrile

4-[2-(4-butylphenyl)ethynyl]-2-fluorobenzonitrile (PubChem CID 67820029) has the molecular formula C19H16FN and a molecular weight of 277.34 g/mol. Its IUPAC name is 4-[2-(4-butylphenyl)ethynyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(4-butylphenyl)ethynyl]-2-fluorobenzonitrile
PubChem CID67820029
Molecular FormulaC19H16FN
Molecular Weight277.34 g/mol
Exact Mass277.13
IUPAC Name4-[2-(4-butylphenyl)ethynyl]-2-fluorobenzonitrile
SMILESCCCCc1ccc(C#Cc2ccc(C#N)c(F)c2)cc1
InChIInChI=1S/C19H16FN/c1-2-3-4-15-5-7-16(8-6-15)9-10-17-11-12-18(14-21)19(20)13-17/h5-8,11-13H,2-4H2,1H3
InChIKeyXPEHIIDAATUXAU-UHFFFAOYSA-N
XLogP4.44
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 54.44
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

2-fluoro-4-[2-(4-heptylphenyl)ethynyl]benzonitrile
CID 67820034
2-fluoro-4-[2-(4-nonylphenyl)ethynyl]benzonitrile
CID 67820097
2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene
CID 18959969
1-[2-(4-butylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene
CID 22112213
4-[2-[2-fluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 54294239
1-butyl-2-fluoro-4-[2-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112243
3-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]prop-2-ynenitrile
CID 175386316
2-fluoro-4-[2-(4-pentoxyphenyl)ethynyl]benzonitrile
CID 139767001
1-butyl-4-[2-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene
CID 22112522
2-fluoro-1-[2-(4-heptylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene
CID 54074028
4-[2-[4-(ethoxymethyl)phenyl]ethynyl]-2-fluorobenzonitrile
CID 20603172
1,4-difluoro-2-[2-(4-heptylphenyl)ethynyl]-5-[2-(4-nonylphenyl)ethynyl]benzene
CID 18960043

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-butylphenyl)ethynyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-(4-butylphenyl)ethynyl]-2-fluorobenzonitrile (CID 67820029) is 4-[2-(4-butylphenyl)ethynyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-(4-butylphenyl)ethynyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-(4-butylphenyl)ethynyl]-2-fluorobenzonitrile is CCCCc1ccc(C#Cc2ccc(C#N)c(F)c2)cc1.
What is the InChIKey of 4-[2-(4-butylphenyl)ethynyl]-2-fluorobenzonitrile?
The InChIKey is XPEHIIDAATUXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN/c1-2-3-4-15-5-7-16(8-6-15)9-10-17-11-12-18(14-21)19(20)13-17/h5-8,11-13H,2-4H2,1H3.
What are the key properties of 4-[2-(4-butylphenyl)ethynyl]-2-fluorobenzonitrile?
4-[2-(4-butylphenyl)ethynyl]-2-fluorobenzonitrile has a molecular weight of 277.34 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-butylphenyl)ethynyl]-2-fluorobenzonitrile is sourced from PubChem (CID 67820029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).