2-(propylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanenitrile

C13H23F3N4 — CID 63027571

IUPAC2-(propylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanenitrile
SMILESCCCNC(C#N)CCN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H23F3N4/c1-2-4-18-12(10-17)3-5-19-6-8-20(9-7-19)11-13(14,15)16/h12,18H,2-9,11H2,1H3
InChIKeyFHIBWPKFEFESCP-UHFFFAOYSA-N
MW292.35 g/mol
LogP1.45
Rot. Bonds7

About 2-(propylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanenitrile

2-(propylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanenitrile (PubChem CID 63027571) has the molecular formula C13H23F3N4 and a molecular weight of 292.35 g/mol. Its IUPAC name is 2-(propylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name2-(propylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanenitrile
PubChem CID63027571
Molecular FormulaC13H23F3N4
Molecular Weight292.35 g/mol
Exact Mass292.19
IUPAC Name2-(propylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanenitrile
SMILESCCCNC(C#N)CCN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H23F3N4/c1-2-4-18-12(10-17)3-5-19-6-8-20(9-7-19)11-13(14,15)16/h12,18H,2-9,11H2,1H3
InChIKeyFHIBWPKFEFESCP-UHFFFAOYSA-N
XLogP1.45
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,1-Difluoroethyl)-1-propan-2-ylpiperazine
CID 58029507
1-Propyl-2-(2,2,2-trifluoroethyl)piperazine
CID 90984109
2-Ethyl-1-(1,1,1-trifluoropropan-2-yl)piperazine
CID 131114683
3-(2,2-Difluoroethyl)-1-(propan-2-yl)piperazine
CID 168025218
1-(Propan-2-yl)-3-(2,2,2-trifluoroethyl)piperazine
CID 168025219
1-Propyl-2-(1,1,2-trifluoroethyl)piperazine
CID 173033567
2-[2,6-Dimethyl-4-[5-(2,2,2-trifluoroethylamino)pentyl]piperazin-1-yl]acetonitrile
CID 173504413
2-(2,2-Difluoroethyl)-1-propan-2-ylpiperazine
CID 176665543
(3R)-1-propan-2-yl-3-(2,2,2-trifluoroethyl)piperazine
CID 176917889
4,4,4-Trifluoro-3-(4-methylpiperazin-1-yl)butan-1-amine
CID 43753059
4,4,4-Trifluoro-3-(4-propylpiperazin-1-yl)butan-1-amine
CID 43753072
3-(4-Ethylpiperazin-1-yl)-4,4,4-trifluorobutan-1-amine
CID 43753073

Frequently Asked Questions

What is the IUPAC name of 2-(propylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanenitrile?
The IUPAC name of 2-(propylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanenitrile (CID 63027571) is 2-(propylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanenitrile.
What is the SMILES notation for 2-(propylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanenitrile?
The canonical SMILES for 2-(propylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanenitrile is CCCNC(C#N)CCN1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 2-(propylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanenitrile?
The InChIKey is FHIBWPKFEFESCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N4/c1-2-4-18-12(10-17)3-5-19-6-8-20(9-7-19)11-13(14,15)16/h12,18H,2-9,11H2,1H3.
What are the key properties of 2-(propylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanenitrile?
2-(propylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanenitrile has a molecular weight of 292.35 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanenitrile is sourced from PubChem (CID 63027571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).