2-(trifluoromethyl)-4-(2,3,5-trimethylpiperidin-1-yl)benzonitrile

C16H19F3N2 — CID 114593225

IUPAC2-(trifluoromethyl)-4-(2,3,5-trimethylpiperidin-1-yl)benzonitrile
SMILESCC1CC(C)C(C)N(c2ccc(C#N)c(C(F)(F)F)c2)C1
InChIInChI=1S/C16H19F3N2/c1-10-6-11(2)12(3)21(9-10)14-5-4-13(8-20)15(7-14)16(17,18)19/h4-5,7,10-12H,6,9H2,1-3H3
InChIKeyPDVGKEMGMPYWMN-UHFFFAOYSA-N
MW296.34 g/mol
LogP4.45
Rot. Bonds1

About 2-(trifluoromethyl)-4-(2,3,5-trimethylpiperidin-1-yl)benzonitrile

2-(trifluoromethyl)-4-(2,3,5-trimethylpiperidin-1-yl)benzonitrile (PubChem CID 114593225) has the molecular formula C16H19F3N2 and a molecular weight of 296.34 g/mol. Its IUPAC name is 2-(trifluoromethyl)-4-(2,3,5-trimethylpiperidin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-(trifluoromethyl)-4-(2,3,5-trimethylpiperidin-1-yl)benzonitrile
PubChem CID114593225
Molecular FormulaC16H19F3N2
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Name2-(trifluoromethyl)-4-(2,3,5-trimethylpiperidin-1-yl)benzonitrile
SMILESCC1CC(C)C(C)N(c2ccc(C#N)c(C(F)(F)F)c2)C1
InChIInChI=1S/C16H19F3N2/c1-10-6-11(2)12(3)21(9-10)14-5-4-13(8-20)15(7-14)16(17,18)19/h4-5,7,10-12H,6,9H2,1-3H3
InChIKeyPDVGKEMGMPYWMN-UHFFFAOYSA-N
XLogP4.45
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2S)-2-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 169220753
4-[(2S,3S)-3-(2-hydroxypropan-2-yl)-2-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 59370518
4-[(2R,5R)-5-ethyl-2-methyl-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126610996
3-(2,3,5-trimethylpiperidin-1-yl)benzonitrile
CID 102817556
4-[(6S,7R)-7-hydroxy-6-methyl-4-oxo-5-azaspiro[2.4]heptan-5-yl]-2-(trifluoromethyl)benzonitrile
CID 59556979
4-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 80507061
4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 139895087
(4R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid
CID 67130092
4-[(3R)-4-(4-hydroxyphenyl)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 168992767
2-(trifluoromethyl)-4-[(1R,2R,5S,6S,7S,9R)-3,3,9-trihydroxy-5-methyl-3λ4-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile
CID 69267406
4-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(trifluoromethyl)benzonitrile
CID 118732596
4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile
CID 43320619

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-4-(2,3,5-trimethylpiperidin-1-yl)benzonitrile?
The IUPAC name of 2-(trifluoromethyl)-4-(2,3,5-trimethylpiperidin-1-yl)benzonitrile (CID 114593225) is 2-(trifluoromethyl)-4-(2,3,5-trimethylpiperidin-1-yl)benzonitrile.
What is the SMILES notation for 2-(trifluoromethyl)-4-(2,3,5-trimethylpiperidin-1-yl)benzonitrile?
The canonical SMILES for 2-(trifluoromethyl)-4-(2,3,5-trimethylpiperidin-1-yl)benzonitrile is CC1CC(C)C(C)N(c2ccc(C#N)c(C(F)(F)F)c2)C1.
What is the InChIKey of 2-(trifluoromethyl)-4-(2,3,5-trimethylpiperidin-1-yl)benzonitrile?
The InChIKey is PDVGKEMGMPYWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2/c1-10-6-11(2)12(3)21(9-10)14-5-4-13(8-20)15(7-14)16(17,18)19/h4-5,7,10-12H,6,9H2,1-3H3.
What are the key properties of 2-(trifluoromethyl)-4-(2,3,5-trimethylpiperidin-1-yl)benzonitrile?
2-(trifluoromethyl)-4-(2,3,5-trimethylpiperidin-1-yl)benzonitrile has a molecular weight of 296.34 g/mol, XLogP of 4.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-4-(2,3,5-trimethylpiperidin-1-yl)benzonitrile is sourced from PubChem (CID 114593225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).