4-[4-(2-methoxyethyl)piperazin-1-yl]-3-(trifluoromethyl)benzonitrile

C15H18F3N3O — CID 133328094

IUPAC4-[4-(2-methoxyethyl)piperazin-1-yl]-3-(trifluoromethyl)benzonitrile
SMILESCOCCN1CCN(c2ccc(C#N)cc2C(F)(F)F)CC1
InChIInChI=1S/C15H18F3N3O/c1-22-9-8-20-4-6-21(7-5-20)14-3-2-12(11-19)10-13(14)15(16,17)18/h2-3,10H,4-9H2,1H3
InChIKeyOELXXAOLRFTMTQ-UHFFFAOYSA-N
MW313.32 g/mol
LogP2.35
Rot. Bonds4

About 4-[4-(2-methoxyethyl)piperazin-1-yl]-3-(trifluoromethyl)benzonitrile

4-[4-(2-methoxyethyl)piperazin-1-yl]-3-(trifluoromethyl)benzonitrile (PubChem CID 133328094) has the molecular formula C15H18F3N3O and a molecular weight of 313.32 g/mol. Its IUPAC name is 4-[4-(2-methoxyethyl)piperazin-1-yl]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-(2-methoxyethyl)piperazin-1-yl]-3-(trifluoromethyl)benzonitrile
PubChem CID133328094
Molecular FormulaC15H18F3N3O
Molecular Weight313.32 g/mol
Exact Mass313.14
IUPAC Name4-[4-(2-methoxyethyl)piperazin-1-yl]-3-(trifluoromethyl)benzonitrile
SMILESCOCCN1CCN(c2ccc(C#N)cc2C(F)(F)F)CC1
InChIInChI=1S/C15H18F3N3O/c1-22-9-8-20-4-6-21(7-5-20)14-3-2-12(11-19)10-13(14)15(16,17)18/h2-3,10H,4-9H2,1H3
InChIKeyOELXXAOLRFTMTQ-UHFFFAOYSA-N
XLogP2.35
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[4-(2-methoxyethyl)piperazin-1-yl]-3-(trifluoromethyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(2-ethoxyethyl)piperazin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 133328095
4-[4-(3-hydroxypropyl)piperazin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 133328092
1-[4-(2-methoxyethoxy)-2-(trifluoromethyl)phenyl]-4-(2-methoxyethyl)piperazine
CID 23540082
4-[4-(2-methoxyethyl)piperazin-1-yl]benzonitrile
CID 131887743
4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 133317776
4-(3,3-difluoropyrrolidin-1-yl)-3-(trifluoromethyl)benzonitrile
CID 139600931
1-[4-propoxy-2-(trifluoromethyl)phenyl]-4-propylpiperazine
CID 20770576
2-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]ethyl N,N-dimethylcarbamate
CID 86797298
4-acetyl-2-[4-(2-methoxyethyl)piperazin-1-yl]benzonitrile
CID 133466286
2-[4-[4-cyano-2-(trifluoromethyl)phenyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 133455475
4-(4-propylpiperazin-1-yl)-3-(trifluoromethyl)aniline
CID 60925353
4-[4-[4-(3-piperidin-1-ylpropoxy)-2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzonitrile
CID 59250212

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methoxyethyl)piperazin-1-yl]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-(2-methoxyethyl)piperazin-1-yl]-3-(trifluoromethyl)benzonitrile (CID 133328094) is 4-[4-(2-methoxyethyl)piperazin-1-yl]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-(2-methoxyethyl)piperazin-1-yl]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-(2-methoxyethyl)piperazin-1-yl]-3-(trifluoromethyl)benzonitrile is COCCN1CCN(c2ccc(C#N)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-[4-(2-methoxyethyl)piperazin-1-yl]-3-(trifluoromethyl)benzonitrile?
The InChIKey is OELXXAOLRFTMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O/c1-22-9-8-20-4-6-21(7-5-20)14-3-2-12(11-19)10-13(14)15(16,17)18/h2-3,10H,4-9H2,1H3.
What are the key properties of 4-[4-(2-methoxyethyl)piperazin-1-yl]-3-(trifluoromethyl)benzonitrile?
4-[4-(2-methoxyethyl)piperazin-1-yl]-3-(trifluoromethyl)benzonitrile has a molecular weight of 313.32 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methoxyethyl)piperazin-1-yl]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 133328094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).