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

C19H19F3N3+ — CID 8547871

IUPAC3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C19H18F3N3/c20-19(21,22)17-5-2-6-18(12-17)25-9-7-24(8-10-25)14-16-4-1-3-15(11-16)13-23/h1-6,11-12H,7-10,14H2/p+1
InChIKeyITSCGVIQRUFHHJ-UHFFFAOYSA-O
MW346.38 g/mol
LogP2.48
Rot. Bonds3

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

3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]benzonitrile (PubChem CID 8547871) has the molecular formula C19H19F3N3+ and a molecular weight of 346.38 g/mol. Its IUPAC name is 3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]benzonitrile
PubChem CID8547871
Molecular FormulaC19H19F3N3+
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C19H18F3N3/c20-19(21,22)17-5-2-6-18(12-17)25-9-7-24(8-10-25)14-16-4-1-3-15(11-16)13-23/h1-6,11-12H,7-10,14H2/p+1
InChIKeyITSCGVIQRUFHHJ-UHFFFAOYSA-O
XLogP2.48
TPSA31.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(naphthalen-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
CID 6961989
1-[(4-bromophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
CID 6983028
1-[(4-nitrophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
CID 6961950
1-(4-fluorophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium
CID 6939110
3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]benzonitrile
CID 8542683
3-[1-methyl-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propanenitrile
CID 3045655
3-[(4-benzoylpiperazin-1-ium-1-yl)methyl]benzonitrile
CID 9223407
1-[(5-nitrofuran-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
CID 7060371
1-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 18761081
3-[4-(trifluoromethyl)piperidin-1-yl]benzonitrile
CID 102816688
N-(1-cyanocyclopentyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide
CID 8001169
1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
CID 11904585

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]benzonitrile (CID 8547871) is 3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]benzonitrile is N#Cc1cccc(C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)c1.
What is the InChIKey of 3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]benzonitrile?
The InChIKey is ITSCGVIQRUFHHJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H18F3N3/c20-19(21,22)17-5-2-6-18(12-17)25-9-7-24(8-10-25)14-16-4-1-3-15(11-16)13-23/h1-6,11-12H,7-10,14H2/p+1.
What are the key properties of 3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]benzonitrile?
3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]benzonitrile has a molecular weight of 346.38 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]benzonitrile is sourced from PubChem (CID 8547871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).