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

C16H20F3N3O — CID 133328095

IUPAC4-[4-(2-ethoxyethyl)piperazin-1-yl]-3-(trifluoromethyl)benzonitrile
SMILESCCOCCN1CCN(c2ccc(C#N)cc2C(F)(F)F)CC1
InChIInChI=1S/C16H20F3N3O/c1-2-23-10-9-21-5-7-22(8-6-21)15-4-3-13(12-20)11-14(15)16(17,18)19/h3-4,11H,2,5-10H2,1H3
InChIKeyXQJFBMYUYUZVMJ-UHFFFAOYSA-N
MW327.35 g/mol
LogP2.74
Rot. Bonds5

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

4-[4-(2-ethoxyethyl)piperazin-1-yl]-3-(trifluoromethyl)benzonitrile (PubChem CID 133328095) has the molecular formula C16H20F3N3O and a molecular weight of 327.35 g/mol. Its IUPAC name is 4-[4-(2-ethoxyethyl)piperazin-1-yl]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-(2-ethoxyethyl)piperazin-1-yl]-3-(trifluoromethyl)benzonitrile
PubChem CID133328095
Molecular FormulaC16H20F3N3O
Molecular Weight327.35 g/mol
Exact Mass327.16
IUPAC Name4-[4-(2-ethoxyethyl)piperazin-1-yl]-3-(trifluoromethyl)benzonitrile
SMILESCCOCCN1CCN(c2ccc(C#N)cc2C(F)(F)F)CC1
InChIInChI=1S/C16H20F3N3O/c1-2-23-10-9-21-5-7-22(8-6-21)15-4-3-13(12-20)11-14(15)16(17,18)19/h3-4,11H,2,5-10H2,1H3
InChIKeyXQJFBMYUYUZVMJ-UHFFFAOYSA-N
XLogP2.74
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(2-methoxyethyl)piperazin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 133328094
4-[4-(3-hydroxypropyl)piperazin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 133328092
4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 133317776
1-[4-propoxy-2-(trifluoromethyl)phenyl]-4-propylpiperazine
CID 20770576
1-[4-(2-methoxyethoxy)-2-(trifluoromethyl)phenyl]-4-(2-methoxyethyl)piperazine
CID 23540082
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
4-(3,3-difluoropyrrolidin-1-yl)-3-(trifluoromethyl)benzonitrile
CID 139600931
4-[4-(2-ethoxyethyl)piperazin-1-yl]-3-methylaniline
CID 67171188
2-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]ethyl N,N-dimethylcarbamate
CID 86797298
4-[4-(2-ethoxyethyl)piperazin-1-yl]-7-(trifluoromethyl)quinoline
CID 133401397
2-[4-[4-cyano-2-(trifluoromethyl)phenyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 133455475

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-ethoxyethyl)piperazin-1-yl]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-(2-ethoxyethyl)piperazin-1-yl]-3-(trifluoromethyl)benzonitrile (CID 133328095) is 4-[4-(2-ethoxyethyl)piperazin-1-yl]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-(2-ethoxyethyl)piperazin-1-yl]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-(2-ethoxyethyl)piperazin-1-yl]-3-(trifluoromethyl)benzonitrile is CCOCCN1CCN(c2ccc(C#N)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-[4-(2-ethoxyethyl)piperazin-1-yl]-3-(trifluoromethyl)benzonitrile?
The InChIKey is XQJFBMYUYUZVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O/c1-2-23-10-9-21-5-7-22(8-6-21)15-4-3-13(12-20)11-14(15)16(17,18)19/h3-4,11H,2,5-10H2,1H3.
What are the key properties of 4-[4-(2-ethoxyethyl)piperazin-1-yl]-3-(trifluoromethyl)benzonitrile?
4-[4-(2-ethoxyethyl)piperazin-1-yl]-3-(trifluoromethyl)benzonitrile has a molecular weight of 327.35 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-ethoxyethyl)piperazin-1-yl]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 133328095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).