5-[methyl(piperidin-3-ylmethyl)amino]-2-(trifluoromethyl)benzonitrile

C15H18F3N3 — CID 106642633

IUPAC5-[methyl(piperidin-3-ylmethyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCN(CC1CCCNC1)c1ccc(C(F)(F)F)c(C#N)c1
InChIInChI=1S/C15H18F3N3/c1-21(10-11-3-2-6-20-9-11)13-4-5-14(15(16,17)18)12(7-13)8-19/h4-5,7,11,20H,2-3,6,9-10H2,1H3
InChIKeyHBZATWSCHIWFHY-UHFFFAOYSA-N
MW297.32 g/mol
LogP3.01
Rot. Bonds3

About 5-[methyl(piperidin-3-ylmethyl)amino]-2-(trifluoromethyl)benzonitrile

5-[methyl(piperidin-3-ylmethyl)amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 106642633) has the molecular formula C15H18F3N3 and a molecular weight of 297.32 g/mol. Its IUPAC name is 5-[methyl(piperidin-3-ylmethyl)amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-[methyl(piperidin-3-ylmethyl)amino]-2-(trifluoromethyl)benzonitrile
PubChem CID106642633
Molecular FormulaC15H18F3N3
Molecular Weight297.32 g/mol
Exact Mass297.15
IUPAC Name5-[methyl(piperidin-3-ylmethyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCN(CC1CCCNC1)c1ccc(C(F)(F)F)c(C#N)c1
InChIInChI=1S/C15H18F3N3/c1-21(10-11-3-2-6-20-9-11)13-4-5-14(15(16,17)18)12(7-13)8-19/h4-5,7,11,20H,2-3,6,9-10H2,1H3
InChIKeyHBZATWSCHIWFHY-UHFFFAOYSA-N
XLogP3.01
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[azepan-4-yl(methyl)amino]-2-(trifluoromethyl)benzonitrile
CID 107174029
4-methyl-2-[methyl(piperidin-3-ylmethyl)amino]benzonitrile
CID 106642777
5-bromo-2-[methyl(piperidin-3-ylmethyl)amino]benzonitrile
CID 106642648
3,5-difluoro-4-[methyl(piperidin-3-ylmethyl)amino]benzonitrile
CID 106642871
5-bromo-N-methyl-N-(piperidin-3-ylmethyl)-3-(trifluoromethyl)pyridin-2-amine
CID 106796664
4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-2-(trifluoromethyl)benzonitrile
CID 63274111
N,2-dimethyl-N-(piperidin-3-ylmethyl)pyridin-4-amine
CID 83837363
4-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-(trifluoromethyl)benzonitrile
CID 94198194
3-[methyl(piperidin-3-ylmethyl)amino]-2-nitrobenzonitrile
CID 106642785
2-chloro-4-[cyclopentylmethyl(methyl)amino]benzonitrile
CID 63657360
methyl 3-[methyl(piperidin-3-ylmethyl)amino]benzoate
CID 117028837
5-bromo-2-fluoro-N-methyl-N-(piperidin-3-ylmethyl)aniline
CID 115209597

Frequently Asked Questions

What is the IUPAC name of 5-[methyl(piperidin-3-ylmethyl)amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 5-[methyl(piperidin-3-ylmethyl)amino]-2-(trifluoromethyl)benzonitrile (CID 106642633) is 5-[methyl(piperidin-3-ylmethyl)amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-[methyl(piperidin-3-ylmethyl)amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-[methyl(piperidin-3-ylmethyl)amino]-2-(trifluoromethyl)benzonitrile is CN(CC1CCCNC1)c1ccc(C(F)(F)F)c(C#N)c1.
What is the InChIKey of 5-[methyl(piperidin-3-ylmethyl)amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is HBZATWSCHIWFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3/c1-21(10-11-3-2-6-20-9-11)13-4-5-14(15(16,17)18)12(7-13)8-19/h4-5,7,11,20H,2-3,6,9-10H2,1H3.
What are the key properties of 5-[methyl(piperidin-3-ylmethyl)amino]-2-(trifluoromethyl)benzonitrile?
5-[methyl(piperidin-3-ylmethyl)amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 297.32 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl(piperidin-3-ylmethyl)amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 106642633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).