5-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile

C17H20F3N3O — CID 102561547

IUPAC5-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(N2CCN(CC3CCOC3)CC2)ccc1C(F)(F)F
InChIInChI=1S/C17H20F3N3O/c18-17(19,20)16-2-1-15(9-14(16)10-21)23-6-4-22(5-7-23)11-13-3-8-24-12-13/h1-2,9,13H,3-8,11-12H2
InChIKeyGUTUNWRJNVZQAM-UHFFFAOYSA-N
MW339.36 g/mol
LogP2.74
Rot. Bonds3

About 5-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile

5-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 102561547) has the molecular formula C17H20F3N3O and a molecular weight of 339.36 g/mol. Its IUPAC name is 5-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID102561547
Molecular FormulaC17H20F3N3O
Molecular Weight339.36 g/mol
Exact Mass339.16
IUPAC Name5-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(N2CCN(CC3CCOC3)CC2)ccc1C(F)(F)F
InChIInChI=1S/C17H20F3N3O/c18-17(19,20)16-2-1-15(9-14(16)10-21)23-6-4-22(5-7-23)11-13-3-8-24-12-13/h1-2,9,13H,3-8,11-12H2
InChIKeyGUTUNWRJNVZQAM-UHFFFAOYSA-N
XLogP2.74
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]benzonitrile
CID 133335940
4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]aniline
CID 61312636
1-(2,6-dimethyl-4-pyridinyl)-4-[[(3S)-oxolan-3-yl]methyl]piperazine
CID 99932126
4-[4-[4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 168992554
6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]quinazoline
CID 126894285
5-[4-(oxolan-3-ylmethyl)piperazin-1-yl]pyridin-2-amine
CID 61312836
5-[3-(methylamino)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 115300902
3-[1-[3-cyano-4-(trifluoromethyl)phenyl]piperidin-3-yl]propanamide
CID 75523659
4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 43592139
4-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 43320702
5-(3,4-dimethoxypyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 103533403
2-chloro-4-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]benzonitrile
CID 71996072

Frequently Asked Questions

What is the IUPAC name of 5-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 5-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 102561547) is 5-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1cc(N2CCN(CC3CCOC3)CC2)ccc1C(F)(F)F.
What is the InChIKey of 5-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is GUTUNWRJNVZQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O/c18-17(19,20)16-2-1-15(9-14(16)10-21)23-6-4-22(5-7-23)11-13-3-8-24-12-13/h1-2,9,13H,3-8,11-12H2.
What are the key properties of 5-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile?
5-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 339.36 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 102561547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).