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

C15H18F3N3 — CID 133381276

IUPAC3-[4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)benzonitrile
SMILESCN(C)C1CCN(c2cc(C#N)ccc2C(F)(F)F)CC1
InChIInChI=1S/C15H18F3N3/c1-20(2)12-5-7-21(8-6-12)14-9-11(10-19)3-4-13(14)15(16,17)18/h3-4,9,12H,5-8H2,1-2H3
InChIKeyAHCROCFEMMOQBS-UHFFFAOYSA-N
MW297.32 g/mol
LogP3.11
Rot. Bonds2

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

3-[4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)benzonitrile (PubChem CID 133381276) has the molecular formula C15H18F3N3 and a molecular weight of 297.32 g/mol. Its IUPAC name is 3-[4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-[4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)benzonitrile
PubChem CID133381276
Molecular FormulaC15H18F3N3
Molecular Weight297.32 g/mol
Exact Mass297.15
IUPAC Name3-[4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)benzonitrile
SMILESCN(C)C1CCN(c2cc(C#N)ccc2C(F)(F)F)CC1
InChIInChI=1S/C15H18F3N3/c1-20(2)12-5-7-21(8-6-12)14-9-11(10-19)3-4-13(14)15(16,17)18/h3-4,9,12H,5-8H2,1-2H3
InChIKeyAHCROCFEMMOQBS-UHFFFAOYSA-N
XLogP3.11
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3S,4S)-3-hydroxy-4-methylpiperidin-1-yl]-4-(trifluoromethyl)benzonitrile
CID 129446262
3-[2-[4-(dimethylamino)piperidin-1-yl]ethylamino]-4-(trifluoromethyl)benzonitrile
CID 75510041
1-[5-cyano-2-(trifluoromethyl)phenyl]-N-ethylpyrrolidine-3-sulfonamide
CID 75510072
1-[4-fluoro-2-(trifluoromethyl)phenyl]-N,N-dimethylpiperidin-4-amine
CID 86810891
3-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)benzonitrile
CID 133485116
4-methyl-3-(4-methylpiperidin-1-yl)benzonitrile
CID 79686652
2-[4-(dimethylamino)piperidin-1-yl]-6-fluorobenzonitrile
CID 78916048
4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 133317776
6-[4-(dimethylamino)piperidin-1-yl]pyridine-3-carbonitrile
CID 43430337
5-bromo-2-[4-(dimethylamino)piperidin-1-yl]benzonitrile
CID 86811095
1-[2-(trifluoromethyl)phenyl]piperidine-4-carbonitrile
CID 117003363
2-bromo-6-[4-(dimethylamino)piperidin-1-yl]benzonitrile
CID 86811065

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-[4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)benzonitrile (CID 133381276) is 3-[4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-[4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-[4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)benzonitrile is CN(C)C1CCN(c2cc(C#N)ccc2C(F)(F)F)CC1.
What is the InChIKey of 3-[4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)benzonitrile?
The InChIKey is AHCROCFEMMOQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3/c1-20(2)12-5-7-21(8-6-12)14-9-11(10-19)3-4-13(14)15(16,17)18/h3-4,9,12H,5-8H2,1-2H3.
What are the key properties of 3-[4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)benzonitrile?
3-[4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)benzonitrile has a molecular weight of 297.32 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 133381276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).