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

C15H18F3N3 — CID 60811985

IUPAC3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanenitrile
SMILESCC(CC#N)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H18F3N3/c1-12(5-6-19)20-7-9-21(10-8-20)14-4-2-3-13(11-14)15(16,17)18/h2-4,11-12H,5,7-10H2,1H3
InChIKeyZOYPSCMSZOSPKO-UHFFFAOYSA-N
MW297.32 g/mol
LogP3.13
Rot. Bonds3

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

3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanenitrile (PubChem CID 60811985) has the molecular formula C15H18F3N3 and a molecular weight of 297.32 g/mol. Its IUPAC name is 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanenitrile
PubChem CID60811985
Molecular FormulaC15H18F3N3
Molecular Weight297.32 g/mol
Exact Mass297.15
IUPAC Name3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanenitrile
SMILESCC(CC#N)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H18F3N3/c1-12(5-6-19)20-7-9-21(10-8-20)14-4-2-3-13(11-14)15(16,17)18/h2-4,11-12H,5,7-10H2,1H3
InChIKeyZOYPSCMSZOSPKO-UHFFFAOYSA-N
XLogP3.13
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(trifluoromethyl)phenyl]-4-[(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]piperazine
CID 1375720
1-(4-phenylbutan-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 2846572
N-methyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanamine
CID 150897993
4-[(3R)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]phenol
CID 30983391
1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine
CID 173434640
1-phenyl-4-[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]piperazine
CID 782196
2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 18082732
3-[1-methyl-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propanenitrile
CID 3045655
N-(2-cyano-3-methylbutan-2-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 18171113
1-phenyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol
CID 46832362
(2S)-N-propan-2-yl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 25384906
(2R)-N-propyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 9459892

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanenitrile?
The IUPAC name of 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanenitrile (CID 60811985) is 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanenitrile.
What is the SMILES notation for 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanenitrile?
The canonical SMILES for 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanenitrile is CC(CC#N)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanenitrile?
The InChIKey is ZOYPSCMSZOSPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3/c1-12(5-6-19)20-7-9-21(10-8-20)14-4-2-3-13(11-14)15(16,17)18/h2-4,11-12H,5,7-10H2,1H3.
What are the key properties of 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanenitrile?
3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanenitrile has a molecular weight of 297.32 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanenitrile is sourced from PubChem (CID 60811985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).