3-methyl-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzonitrile

C15H17F3N2 — CID 114481234

IUPAC3-methyl-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzonitrile
SMILESCc1cc(C#N)ccc1CN1CCC(C(F)(F)F)CC1
InChIInChI=1S/C15H17F3N2/c1-11-8-12(9-19)2-3-13(11)10-20-6-4-14(5-7-20)15(16,17)18/h2-3,8,14H,4-7,10H2,1H3
InChIKeyWHEOHXCXUVGHDW-UHFFFAOYSA-N
MW282.31 g/mol
LogP3.64
Rot. Bonds2

About 3-methyl-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzonitrile

3-methyl-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzonitrile (PubChem CID 114481234) has the molecular formula C15H17F3N2 and a molecular weight of 282.31 g/mol. Its IUPAC name is 3-methyl-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzonitrile
PubChem CID114481234
Molecular FormulaC15H17F3N2
Molecular Weight282.31 g/mol
Exact Mass282.13
IUPAC Name3-methyl-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzonitrile
SMILESCc1cc(C#N)ccc1CN1CCC(C(F)(F)F)CC1
InChIInChI=1S/C15H17F3N2/c1-11-8-12(9-19)2-3-13(11)10-20-6-4-14(5-7-20)15(16,17)18/h2-3,8,14H,4-7,10H2,1H3
InChIKeyWHEOHXCXUVGHDW-UHFFFAOYSA-N
XLogP3.64
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-tert-butylazepan-1-yl)methyl]-3-methylbenzonitrile
CID 114481222
4-[(4-aminopiperidin-1-yl)methyl]-3-methylbenzonitrile
CID 114484783
3-methyl-4-[[3-(methylamino)pyrrolidin-1-yl]methyl]benzonitrile
CID 114484948
3-methyl-4-(piperidin-1-ylmethyl)benzonitrile
CID 114480957
4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylbenzonitrile
CID 114485271
4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-3-methylbenzonitrile
CID 114481164
3-methyl-4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzonitrile
CID 114481273
3-methyl-4-[(2-methylpyrrolidin-1-yl)methyl]benzonitrile
CID 114481019
3-methyl-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzonitrile
CID 102743866
4-[[4-(cyanomethyl)piperazin-1-yl]methyl]-3-fluorobenzonitrile
CID 63336896
ethyl 1-[(4-cyano-2-methylphenyl)methyl]piperidine-3-carboxylate
CID 114480965
1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 48939988

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-methyl-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzonitrile (CID 114481234) is 3-methyl-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-methyl-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-methyl-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzonitrile is Cc1cc(C#N)ccc1CN1CCC(C(F)(F)F)CC1.
What is the InChIKey of 3-methyl-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzonitrile?
The InChIKey is WHEOHXCXUVGHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2/c1-11-8-12(9-19)2-3-13(11)10-20-6-4-14(5-7-20)15(16,17)18/h2-3,8,14H,4-7,10H2,1H3.
What are the key properties of 3-methyl-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzonitrile?
3-methyl-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzonitrile has a molecular weight of 282.31 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 114481234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).