3-[4-[2-(2,2,2-trifluoroethylamino)acetyl]piperazin-1-yl]propanenitrile

C11H17F3N4O — CID 115347894

IUPAC3-[4-[2-(2,2,2-trifluoroethylamino)acetyl]piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(C(=O)CNCC(F)(F)F)CC1
InChIInChI=1S/C11H17F3N4O/c12-11(13,14)9-16-8-10(19)18-6-4-17(5-7-18)3-1-2-15/h16H,1,3-9H2
InChIKeyCEXYONQXQBHXIP-UHFFFAOYSA-N
MW278.28 g/mol
LogP0.20
Rot. Bonds5

About 3-[4-[2-(2,2,2-trifluoroethylamino)acetyl]piperazin-1-yl]propanenitrile

3-[4-[2-(2,2,2-trifluoroethylamino)acetyl]piperazin-1-yl]propanenitrile (PubChem CID 115347894) has the molecular formula C11H17F3N4O and a molecular weight of 278.28 g/mol. Its IUPAC name is 3-[4-[2-(2,2,2-trifluoroethylamino)acetyl]piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[2-(2,2,2-trifluoroethylamino)acetyl]piperazin-1-yl]propanenitrile
PubChem CID115347894
Molecular FormulaC11H17F3N4O
Molecular Weight278.28 g/mol
Exact Mass278.14
IUPAC Name3-[4-[2-(2,2,2-trifluoroethylamino)acetyl]piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(C(=O)CNCC(F)(F)F)CC1
InChIInChI=1S/C11H17F3N4O/c12-11(13,14)9-16-8-10(19)18-6-4-17(5-7-18)3-1-2-15/h16H,1,3-9H2
InChIKeyCEXYONQXQBHXIP-UHFFFAOYSA-N
XLogP0.20
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[2,3-dioxo-4-[3-[(2,2,2-trifluoroacetyl)amino]propyl]piperazin-1-yl]propyl]-2,2,2-trifluoroacetamide
CID 176893513
1-(4-Methylpiperazin-1-yl)-2-(2,2,2-trifluoroethylamino)ethanone
CID 28596011
N-butyl-2-piperazin-1-yl-N-(2,2,2-trifluoroethyl)acetamide
CID 54871293
2-piperazin-1-yl-N-propyl-N-(2,2,2-trifluoroethyl)acetamide
CID 54944626
2-oxo-2-piperazin-1-yl-N-propyl-N-(2,2,2-trifluoroethyl)acetamide
CID 55010099
N-(cyanomethyl)-2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide
CID 55140774
2-[4-(2-aminoethyl)piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 55149666
2-[4-(cyanomethyl)piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 55202146
2-[4-(1-cyanoethyl)piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 55203505
2-[2-cyanoethyl(methyl)amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 60684370
N-(2-cyanoethyl)-N-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide
CID 60705231
2-amino-N-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]acetamide
CID 61259080

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2,2,2-trifluoroethylamino)acetyl]piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-[2-(2,2,2-trifluoroethylamino)acetyl]piperazin-1-yl]propanenitrile (CID 115347894) is 3-[4-[2-(2,2,2-trifluoroethylamino)acetyl]piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[2-(2,2,2-trifluoroethylamino)acetyl]piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[2-(2,2,2-trifluoroethylamino)acetyl]piperazin-1-yl]propanenitrile is N#CCCN1CCN(C(=O)CNCC(F)(F)F)CC1.
What is the InChIKey of 3-[4-[2-(2,2,2-trifluoroethylamino)acetyl]piperazin-1-yl]propanenitrile?
The InChIKey is CEXYONQXQBHXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N4O/c12-11(13,14)9-16-8-10(19)18-6-4-17(5-7-18)3-1-2-15/h16H,1,3-9H2.
What are the key properties of 3-[4-[2-(2,2,2-trifluoroethylamino)acetyl]piperazin-1-yl]propanenitrile?
3-[4-[2-(2,2,2-trifluoroethylamino)acetyl]piperazin-1-yl]propanenitrile has a molecular weight of 278.28 g/mol, XLogP of 0.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2,2,2-trifluoroethylamino)acetyl]piperazin-1-yl]propanenitrile is sourced from PubChem (CID 115347894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).