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

C11H16F3N3O2 — CID 103208256

IUPAC2-[4-[2-(2,2,2-trifluoroethoxy)acetyl]piperazin-1-yl]propanenitrile
SMILESCC(C#N)N1CCN(C(=O)COCC(F)(F)F)CC1
InChIInChI=1S/C11H16F3N3O2/c1-9(6-15)16-2-4-17(5-3-16)10(18)7-19-8-11(12,13)14/h9H,2-5,7-8H2,1H3
InChIKeyJWPUEJSIQFCQJS-UHFFFAOYSA-N
MW279.26 g/mol
LogP0.62
Rot. Bonds4

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

2-[4-[2-(2,2,2-trifluoroethoxy)acetyl]piperazin-1-yl]propanenitrile (PubChem CID 103208256) has the molecular formula C11H16F3N3O2 and a molecular weight of 279.26 g/mol. Its IUPAC name is 2-[4-[2-(2,2,2-trifluoroethoxy)acetyl]piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name2-[4-[2-(2,2,2-trifluoroethoxy)acetyl]piperazin-1-yl]propanenitrile
PubChem CID103208256
Molecular FormulaC11H16F3N3O2
Molecular Weight279.26 g/mol
Exact Mass279.12
IUPAC Name2-[4-[2-(2,2,2-trifluoroethoxy)acetyl]piperazin-1-yl]propanenitrile
SMILESCC(C#N)N1CCN(C(=O)COCC(F)(F)F)CC1
InChIInChI=1S/C11H16F3N3O2/c1-9(6-15)16-2-4-17(5-3-16)10(18)7-19-8-11(12,13)14/h9H,2-5,7-8H2,1H3
InChIKeyJWPUEJSIQFCQJS-UHFFFAOYSA-N
XLogP0.62
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-ethoxyacetyl)piperazin-1-yl]propanenitrile
CID 55218750
1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 95343365
2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]propanenitrile
CID 63337761
1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 103205380
2-methylpropyl 4-(1-cyanoethyl)piperazine-1-carboxylate
CID 63340810
4-(1-cyanoethyl)piperazine-1-carboxamide
CID 63341285
2-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]propanenitrile
CID 63337503
1-[4-(azetidin-3-yl)piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 103209576
2-[4-[2-(3-ethoxycyclobutyl)acetyl]piperazin-1-yl]propanenitrile
CID 103163584
1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 55720089
4-ethyl-1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidine-4-carboxylic acid
CID 103205968
1-[4-(5-aminopentyl)piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 103205382

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,2,2-trifluoroethoxy)acetyl]piperazin-1-yl]propanenitrile?
The IUPAC name of 2-[4-[2-(2,2,2-trifluoroethoxy)acetyl]piperazin-1-yl]propanenitrile (CID 103208256) is 2-[4-[2-(2,2,2-trifluoroethoxy)acetyl]piperazin-1-yl]propanenitrile.
What is the SMILES notation for 2-[4-[2-(2,2,2-trifluoroethoxy)acetyl]piperazin-1-yl]propanenitrile?
The canonical SMILES for 2-[4-[2-(2,2,2-trifluoroethoxy)acetyl]piperazin-1-yl]propanenitrile is CC(C#N)N1CCN(C(=O)COCC(F)(F)F)CC1.
What is the InChIKey of 2-[4-[2-(2,2,2-trifluoroethoxy)acetyl]piperazin-1-yl]propanenitrile?
The InChIKey is JWPUEJSIQFCQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O2/c1-9(6-15)16-2-4-17(5-3-16)10(18)7-19-8-11(12,13)14/h9H,2-5,7-8H2,1H3.
What are the key properties of 2-[4-[2-(2,2,2-trifluoroethoxy)acetyl]piperazin-1-yl]propanenitrile?
2-[4-[2-(2,2,2-trifluoroethoxy)acetyl]piperazin-1-yl]propanenitrile has a molecular weight of 279.26 g/mol, XLogP of 0.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2,2,2-trifluoroethoxy)acetyl]piperazin-1-yl]propanenitrile is sourced from PubChem (CID 103208256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).