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

C12H19F3N2O3 — CID 155247947

IUPACbutyl 2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]acetate
SMILESCCCCOC(=O)CN1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2O3/c1-2-3-8-20-10(18)9-16-4-6-17(7-5-16)11(19)12(13,14)15/h2-9H2,1H3
InChIKeyOGWMSFRCYMPACW-UHFFFAOYSA-N
MW296.29 g/mol
LogP1.04
Rot. Bonds5

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

butyl 2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]acetate (PubChem CID 155247947) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is butyl 2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]acetate
PubChem CID155247947
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Namebutyl 2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]acetate
SMILESCCCCOC(=O)CN1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2O3/c1-2-3-8-20-10(18)9-16-4-6-17(7-5-16)11(19)12(13,14)15/h2-9H2,1H3
InChIKeyOGWMSFRCYMPACW-UHFFFAOYSA-N
XLogP1.04
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 51.04
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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Frequently Asked Questions

What is the IUPAC name of butyl 2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]acetate?
The IUPAC name of butyl 2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]acetate (CID 155247947) is butyl 2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]acetate.
What is the SMILES notation for butyl 2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]acetate?
The canonical SMILES for butyl 2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]acetate is CCCCOC(=O)CN1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of butyl 2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]acetate?
The InChIKey is OGWMSFRCYMPACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-2-3-8-20-10(18)9-16-4-6-17(7-5-16)11(19)12(13,14)15/h2-9H2,1H3.
What are the key properties of butyl 2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]acetate?
butyl 2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]acetate has a molecular weight of 296.29 g/mol, XLogP of 1.04, 5 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-trifluoroacetyl)piperazin-1-yl]acetate is sourced from PubChem (CID 155247947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).