4-[1-[1-(2,4-dimethylphenyl)ethenyl]-4-fluoropiperidin-4-yl]benzonitrile

C22H23FN2 — CID 134513183

IUPAC4-[1-[1-(2,4-dimethylphenyl)ethenyl]-4-fluoropiperidin-4-yl]benzonitrile
SMILESC=C(c1ccc(C)cc1C)N1CCC(F)(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C22H23FN2/c1-16-4-9-21(17(2)14-16)18(3)25-12-10-22(23,11-13-25)20-7-5-19(15-24)6-8-20/h4-9,14H,3,10-13H2,1-2H3
InChIKeySUMSUWICGGOQKS-UHFFFAOYSA-N
MW334.44 g/mol
LogP5.11
Rot. Bonds3

About 4-[1-[1-(2,4-dimethylphenyl)ethenyl]-4-fluoropiperidin-4-yl]benzonitrile

4-[1-[1-(2,4-dimethylphenyl)ethenyl]-4-fluoropiperidin-4-yl]benzonitrile (PubChem CID 134513183) has the molecular formula C22H23FN2 and a molecular weight of 334.44 g/mol. Its IUPAC name is 4-[1-[1-(2,4-dimethylphenyl)ethenyl]-4-fluoropiperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[1-(2,4-dimethylphenyl)ethenyl]-4-fluoropiperidin-4-yl]benzonitrile
PubChem CID134513183
Molecular FormulaC22H23FN2
Molecular Weight334.44 g/mol
Exact Mass334.18
IUPAC Name4-[1-[1-(2,4-dimethylphenyl)ethenyl]-4-fluoropiperidin-4-yl]benzonitrile
SMILESC=C(c1ccc(C)cc1C)N1CCC(F)(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C22H23FN2/c1-16-4-9-21(17(2)14-16)18(3)25-12-10-22(23,11-13-25)20-7-5-19(15-24)6-8-20/h4-9,14H,3,10-13H2,1-2H3
InChIKeySUMSUWICGGOQKS-UHFFFAOYSA-N
XLogP5.11
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.44
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-(2,4-dimethylphenyl)ethenyl]-4-fluoropiperidin-4-yl]benzonitrile?
The IUPAC name of 4-[1-[1-(2,4-dimethylphenyl)ethenyl]-4-fluoropiperidin-4-yl]benzonitrile (CID 134513183) is 4-[1-[1-(2,4-dimethylphenyl)ethenyl]-4-fluoropiperidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-[1-(2,4-dimethylphenyl)ethenyl]-4-fluoropiperidin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-[1-(2,4-dimethylphenyl)ethenyl]-4-fluoropiperidin-4-yl]benzonitrile is C=C(c1ccc(C)cc1C)N1CCC(F)(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[1-[1-(2,4-dimethylphenyl)ethenyl]-4-fluoropiperidin-4-yl]benzonitrile?
The InChIKey is SUMSUWICGGOQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2/c1-16-4-9-21(17(2)14-16)18(3)25-12-10-22(23,11-13-25)20-7-5-19(15-24)6-8-20/h4-9,14H,3,10-13H2,1-2H3.
What are the key properties of 4-[1-[1-(2,4-dimethylphenyl)ethenyl]-4-fluoropiperidin-4-yl]benzonitrile?
4-[1-[1-(2,4-dimethylphenyl)ethenyl]-4-fluoropiperidin-4-yl]benzonitrile has a molecular weight of 334.44 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-(2,4-dimethylphenyl)ethenyl]-4-fluoropiperidin-4-yl]benzonitrile is sourced from PubChem (CID 134513183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).