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

C14H16F3N3O — CID 43592139

IUPAC4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCN(CCO)CC2)cc1C(F)(F)F
InChIInChI=1S/C14H16F3N3O/c15-14(16,17)13-9-12(2-1-11(13)10-18)20-5-3-19(4-6-20)7-8-21/h1-2,9,21H,3-8H2
InChIKeyCDKLVAMZDJPBFR-UHFFFAOYSA-N
MW299.30 g/mol
LogP1.69
Rot. Bonds3

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

4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 43592139) has the molecular formula C14H16F3N3O and a molecular weight of 299.30 g/mol. Its IUPAC name is 4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID43592139
Molecular FormulaC14H16F3N3O
Molecular Weight299.30 g/mol
Exact Mass299.12
IUPAC Name4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCN(CCO)CC2)cc1C(F)(F)F
InChIInChI=1S/C14H16F3N3O/c15-14(16,17)13-9-12(2-1-11(13)10-18)20-5-3-19(4-6-20)7-8-21/h1-2,9,21H,3-8H2
InChIKeyCDKLVAMZDJPBFR-UHFFFAOYSA-N
XLogP1.69
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 43320702
4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile
CID 43320619
4-thiomorpholin-4-yl-2-(trifluoromethyl)benzonitrile
CID 43138542
4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methylbenzonitrile
CID 81276553
2-bromo-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzonitrile
CID 107276841
4-(1-oxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 60584985
4-piperazin-1-yl-2-(trifluoromethyl)benzonitrile;hydrochloride
CID 11403582
4-(4-hydroxy-4-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 80702838
N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 89025286
4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 43581814
4-[(2R,5S)-5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126621168
N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-[4-(4-methylphenyl)piperazin-1-yl]butanethioamide
CID 89025332

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 43592139) is 4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2CCN(CCO)CC2)cc1C(F)(F)F.
What is the InChIKey of 4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is CDKLVAMZDJPBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O/c15-14(16,17)13-9-12(2-1-11(13)10-18)20-5-3-19(4-6-20)7-8-21/h1-2,9,21H,3-8H2.
What are the key properties of 4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 299.30 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 43592139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).