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

C19H18F3N3 — CID 150713631

IUPAC4-[4-methyl-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]benzonitrile
SMILESCN1CCN(c2ccc(C#N)cc2)CC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H18F3N3/c1-24-10-11-25(17-8-2-14(12-23)3-9-17)13-18(24)15-4-6-16(7-5-15)19(20,21)22/h2-9,18H,10-11,13H2,1H3
InChIKeyJOKJYOJNTUOYKF-UHFFFAOYSA-N
MW345.37 g/mol
LogP4.07
Rot. Bonds2

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

4-[4-methyl-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]benzonitrile (PubChem CID 150713631) has the molecular formula C19H18F3N3 and a molecular weight of 345.37 g/mol. Its IUPAC name is 4-[4-methyl-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-methyl-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]benzonitrile
PubChem CID150713631
Molecular FormulaC19H18F3N3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Name4-[4-methyl-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]benzonitrile
SMILESCN1CCN(c2ccc(C#N)cc2)CC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H18F3N3/c1-24-10-11-25(17-8-2-14(12-23)3-9-17)13-18(24)15-4-6-16(7-5-15)19(20,21)22/h2-9,18H,10-11,13H2,1H3
InChIKeyJOKJYOJNTUOYKF-UHFFFAOYSA-N
XLogP4.07
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-methylpiperazin-1-yl)benzonitrile
CID 763205
4-[(2S,3S)-3-[4-(trifluoromethyl)phenyl]oxiran-2-yl]benzonitrile
CID 11185356
N-[3-[4-(4-cyanophenyl)piperazin-1-yl]-1-phenylpropyl]-4-(trifluoromethyl)benzamide
CID 46946385
4-[2-oxo-5-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-oxazolidin-3-yl]benzonitrile
CID 139661686
1-(4-cyanophenyl)-N,N-dimethyl-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxamide
CID 156774157
4-(3-fluoroazetidin-1-yl)benzonitrile
CID 105436418
4-[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]benzonitrile
CID 58925887
4-(3-fluoropiperidin-1-yl)benzonitrile
CID 105456209
4-[[8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]benzonitrile
CID 134791610
4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)benzonitrile
CID 146514101
(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 18725667
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(4-cyanophenyl)piperazine-1-carboxamide
CID 74227984

Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 4-[4-methyl-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]benzonitrile (CID 150713631) is 4-[4-methyl-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-methyl-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-methyl-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]benzonitrile is CN1CCN(c2ccc(C#N)cc2)CC1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-[4-methyl-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]benzonitrile?
The InChIKey is JOKJYOJNTUOYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3/c1-24-10-11-25(17-8-2-14(12-23)3-9-17)13-18(24)15-4-6-16(7-5-15)19(20,21)22/h2-9,18H,10-11,13H2,1H3.
What are the key properties of 4-[4-methyl-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]benzonitrile?
4-[4-methyl-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]benzonitrile has a molecular weight of 345.37 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 150713631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).