3-[1-methyl-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propanenitrile

C15H19F3N3+ — CID 3045655

IUPAC3-[1-methyl-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propanenitrile
SMILESC[N+]1(CCC#N)CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H19F3N3/c1-21(9-3-6-19)10-7-20(8-11-21)14-5-2-4-13(12-14)15(16,17)18/h2,4-5,12H,3,7-11H2,1H3/q+1
InChIKeyYWZPGMKSNBFNLJ-UHFFFAOYSA-N
MW298.33 g/mol
LogP2.89
Rot. Bonds3

About 3-[1-methyl-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propanenitrile

3-[1-methyl-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propanenitrile (PubChem CID 3045655) has the molecular formula C15H19F3N3+ and a molecular weight of 298.33 g/mol. Its IUPAC name is 3-[1-methyl-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[1-methyl-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propanenitrile
PubChem CID3045655
Molecular FormulaC15H19F3N3+
Molecular Weight298.33 g/mol
Exact Mass298.15
IUPAC Name3-[1-methyl-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propanenitrile
SMILESC[N+]1(CCC#N)CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H19F3N3/c1-21(9-3-6-19)10-7-20(8-11-21)14-5-2-4-13(12-14)15(16,17)18/h2,4-5,12H,3,7-11H2,1H3/q+1
InChIKeyYWZPGMKSNBFNLJ-UHFFFAOYSA-N
XLogP2.89
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanenitrile
CID 60811985
1-[3-(trifluoromethyl)phenyl]piperidine;hydrobromide
CID 171925021
3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazine-2-carbonitrile
CID 163351981
3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]benzonitrile
CID 8547871
2-methyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 61075067
1-(4-bromophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 169336754
1-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 18761081
1-(2-bromoethyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 61287958
1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine
CID 173434640
1-ethyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-2,4-dione
CID 46937223
1-methyl-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazole-4-carbonitrile
CID 3706236
formaldehyde;1-[3-(trifluoromethyl)phenyl]piperazine
CID 159253416

Frequently Asked Questions

What is the IUPAC name of 3-[1-methyl-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propanenitrile?
The IUPAC name of 3-[1-methyl-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propanenitrile (CID 3045655) is 3-[1-methyl-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propanenitrile.
What is the SMILES notation for 3-[1-methyl-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propanenitrile?
The canonical SMILES for 3-[1-methyl-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propanenitrile is C[N+]1(CCC#N)CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-[1-methyl-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propanenitrile?
The InChIKey is YWZPGMKSNBFNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N3/c1-21(9-3-6-19)10-7-20(8-11-21)14-5-2-4-13(12-14)15(16,17)18/h2,4-5,12H,3,7-11H2,1H3/q+1.
What are the key properties of 3-[1-methyl-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propanenitrile?
3-[1-methyl-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propanenitrile has a molecular weight of 298.33 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-methyl-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propanenitrile is sourced from PubChem (CID 3045655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).