butyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetate

C12H21F3N2O2 — CID 60705272

IUPACbutyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetate
SMILESCCCCOC(=O)CN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2O2/c1-2-3-8-19-11(18)9-16-4-6-17(7-5-16)10-12(13,14)15/h2-10H2,1H3
InChIKeyMDCZBJSAAJFYAM-UHFFFAOYSA-N
MW282.31 g/mol
LogP1.51
Rot. Bonds6

About butyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetate

butyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetate (PubChem CID 60705272) has the molecular formula C12H21F3N2O2 and a molecular weight of 282.31 g/mol. Its IUPAC name is butyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetate
PubChem CID60705272
Molecular FormulaC12H21F3N2O2
Molecular Weight282.31 g/mol
Exact Mass282.16
IUPAC Namebutyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetate
SMILESCCCCOC(=O)CN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2O2/c1-2-3-8-19-11(18)9-16-4-6-17(7-5-16)10-12(13,14)15/h2-10H2,1H3
InChIKeyMDCZBJSAAJFYAM-UHFFFAOYSA-N
XLogP1.51
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-Piperazineacetic acid, 4-methyl-, ethyl ester
CID 206939
1,4-Piperazinediacetic acid, diethyl ester
CID 142460
Ethyl 4-ethyl-1-piperazineacetate
CID 22199027
2,2-Difluoropropyl 2-morpholin-4-ylacetate
CID 58341548
2,2,3,3,3-Pentafluoropropyl 2-morpholin-4-ylacetate
CID 59012962
2,2,3,3,4,4,4-Heptafluorobutyl 2-morpholin-4-ylacetate
CID 59013004
2,2,2-Trifluoroethyl 2-morpholin-4-ylacetate
CID 59013008
Butyl 2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]acetate
CID 155247947
[2-(4-Methylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate
CID 155797884
1,1,1,3,3,3-Hexafluoropropan-2-yl 2-(4-methylpiperazin-1-yl)acetate
CID 158753694
2-[Dimethyl-[3-(2,2,3,3,3-pentafluoropropanoyloxy)propyl]azaniumyl]acetate;2,2,3,3,5,5,6,6-octafluoro-4-(fluoromethyl)morpholine
CID 159626121
2-[3-Carbonofluoridoyloxypropyl(dimethyl)azaniumyl]acetate;2,2,3,3,5,5,6,6-octafluoro-4-(fluoromethyl)morpholine;1,1,1,2-tetrafluoroethane
CID 160550272

Frequently Asked Questions

What is the IUPAC name of butyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetate?
The IUPAC name of butyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetate (CID 60705272) is butyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetate.
What is the SMILES notation for butyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetate?
The canonical SMILES for butyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetate is CCCCOC(=O)CN1CCN(CC(F)(F)F)CC1.
What is the InChIKey of butyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetate?
The InChIKey is MDCZBJSAAJFYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O2/c1-2-3-8-19-11(18)9-16-4-6-17(7-5-16)10-12(13,14)15/h2-10H2,1H3.
What are the key properties of butyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetate?
butyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetate has a molecular weight of 282.31 g/mol, XLogP of 1.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetate is sourced from PubChem (CID 60705272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).