4-[5-butyl-2-(3-fluorophenyl)phenyl]benzonitrile

C23H20FN — CID 67726210

IUPAC4-[5-butyl-2-(3-fluorophenyl)phenyl]benzonitrile
SMILESCCCCc1ccc(-c2cccc(F)c2)c(-c2ccc(C#N)cc2)c1
InChIInChI=1S/C23H20FN/c1-2-3-5-17-10-13-22(20-6-4-7-21(24)15-20)23(14-17)19-11-8-18(16-25)9-12-19/h4,6-15H,2-3,5H2,1H3
InChIKeyOFGLPNDEQOFULG-UHFFFAOYSA-N
MW329.42 g/mol
LogP6.37
Rot. Bonds5

About 4-[5-butyl-2-(3-fluorophenyl)phenyl]benzonitrile

4-[5-butyl-2-(3-fluorophenyl)phenyl]benzonitrile (PubChem CID 67726210) has the molecular formula C23H20FN and a molecular weight of 329.42 g/mol. Its IUPAC name is 4-[5-butyl-2-(3-fluorophenyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[5-butyl-2-(3-fluorophenyl)phenyl]benzonitrile
PubChem CID67726210
Molecular FormulaC23H20FN
Molecular Weight329.42 g/mol
Exact Mass329.16
IUPAC Name4-[5-butyl-2-(3-fluorophenyl)phenyl]benzonitrile
SMILESCCCCc1ccc(-c2cccc(F)c2)c(-c2ccc(C#N)cc2)c1
InChIInChI=1S/C23H20FN/c1-2-3-5-17-10-13-22(20-6-4-7-21(24)15-20)23(14-17)19-11-8-18(16-25)9-12-19/h4,6-15H,2-3,5H2,1H3
InChIKeyOFGLPNDEQOFULG-UHFFFAOYSA-N
XLogP6.37
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.42
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-butyl-2-(3-fluorophenyl)-1-phenylbenzene
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4-(4-ethylphenyl)-3-phenylbenzonitrile
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4-[2-[4-(4-butyl-2-fluorophenyl)-2-fluorophenyl]ethynyl]benzonitrile
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4-(7-butyl-3-fluoro-9H-fluoren-2-yl)benzonitrile
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4-(4-butyl-2-fluorophenyl)-2-fluorobenzonitrile
CID 58840233
4-amino-3-(3-fluorophenyl)benzonitrile
CID 46314165
2-(4-butylphenyl)-4-fluoro-1-(2-fluorophenyl)benzene
CID 67866294
acetylene;1-butyl-3-fluorobenzene
CID 142913636
4-(2-propan-2-yl-4-propylphenyl)benzonitrile
CID 175441217
4-pentyl-2-phenylbenzonitrile
CID 156772995
4-[3-(3-fluorophenyl)propylamino]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-[5-butyl-2-(3-fluorophenyl)phenyl]benzonitrile?
The IUPAC name of 4-[5-butyl-2-(3-fluorophenyl)phenyl]benzonitrile (CID 67726210) is 4-[5-butyl-2-(3-fluorophenyl)phenyl]benzonitrile.
What is the SMILES notation for 4-[5-butyl-2-(3-fluorophenyl)phenyl]benzonitrile?
The canonical SMILES for 4-[5-butyl-2-(3-fluorophenyl)phenyl]benzonitrile is CCCCc1ccc(-c2cccc(F)c2)c(-c2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[5-butyl-2-(3-fluorophenyl)phenyl]benzonitrile?
The InChIKey is OFGLPNDEQOFULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN/c1-2-3-5-17-10-13-22(20-6-4-7-21(24)15-20)23(14-17)19-11-8-18(16-25)9-12-19/h4,6-15H,2-3,5H2,1H3.
What are the key properties of 4-[5-butyl-2-(3-fluorophenyl)phenyl]benzonitrile?
4-[5-butyl-2-(3-fluorophenyl)phenyl]benzonitrile has a molecular weight of 329.42 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-butyl-2-(3-fluorophenyl)phenyl]benzonitrile is sourced from PubChem (CID 67726210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).