4-[1-[1-(2,4-dimethylphenyl)ethenyl]piperidin-4-yl]-2-fluorobenzonitrile

C22H23FN2 — CID 134513272

IUPAC4-[1-[1-(2,4-dimethylphenyl)ethenyl]piperidin-4-yl]-2-fluorobenzonitrile
SMILESC=C(c1ccc(C)cc1C)N1CCC(c2ccc(C#N)c(F)c2)CC1
InChIInChI=1S/C22H23FN2/c1-15-4-7-21(16(2)12-15)17(3)25-10-8-18(9-11-25)19-5-6-20(14-24)22(23)13-19/h4-7,12-13,18H,3,8-11H2,1-2H3
InChIKeyFMHJXTMPEMUHRP-UHFFFAOYSA-N
MW334.44 g/mol
LogP5.16
Rot. Bonds3

About 4-[1-[1-(2,4-dimethylphenyl)ethenyl]piperidin-4-yl]-2-fluorobenzonitrile

4-[1-[1-(2,4-dimethylphenyl)ethenyl]piperidin-4-yl]-2-fluorobenzonitrile (PubChem CID 134513272) 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]piperidin-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[1-[1-(2,4-dimethylphenyl)ethenyl]piperidin-4-yl]-2-fluorobenzonitrile
PubChem CID134513272
Molecular FormulaC22H23FN2
Molecular Weight334.44 g/mol
Exact Mass334.18
IUPAC Name4-[1-[1-(2,4-dimethylphenyl)ethenyl]piperidin-4-yl]-2-fluorobenzonitrile
SMILESC=C(c1ccc(C)cc1C)N1CCC(c2ccc(C#N)c(F)c2)CC1
InChIInChI=1S/C22H23FN2/c1-15-4-7-21(16(2)12-15)17(3)25-10-8-18(9-11-25)19-5-6-20(14-24)22(23)13-19/h4-7,12-13,18H,3,8-11H2,1-2H3
InChIKeyFMHJXTMPEMUHRP-UHFFFAOYSA-N
XLogP5.16
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 ≤ 55.16
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]piperidin-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[1-[1-(2,4-dimethylphenyl)ethenyl]piperidin-4-yl]-2-fluorobenzonitrile (CID 134513272) is 4-[1-[1-(2,4-dimethylphenyl)ethenyl]piperidin-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[1-[1-(2,4-dimethylphenyl)ethenyl]piperidin-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[1-[1-(2,4-dimethylphenyl)ethenyl]piperidin-4-yl]-2-fluorobenzonitrile is C=C(c1ccc(C)cc1C)N1CCC(c2ccc(C#N)c(F)c2)CC1.
What is the InChIKey of 4-[1-[1-(2,4-dimethylphenyl)ethenyl]piperidin-4-yl]-2-fluorobenzonitrile?
The InChIKey is FMHJXTMPEMUHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2/c1-15-4-7-21(16(2)12-15)17(3)25-10-8-18(9-11-25)19-5-6-20(14-24)22(23)13-19/h4-7,12-13,18H,3,8-11H2,1-2H3.
What are the key properties of 4-[1-[1-(2,4-dimethylphenyl)ethenyl]piperidin-4-yl]-2-fluorobenzonitrile?
4-[1-[1-(2,4-dimethylphenyl)ethenyl]piperidin-4-yl]-2-fluorobenzonitrile has a molecular weight of 334.44 g/mol, XLogP of 5.16, 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]piperidin-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 134513272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).