butyl 2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]acetate

C13H21F3N2O3 — CID 86869708

IUPACbutyl 2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]acetate
SMILESCCCCOC(=O)CN1CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C13H21F3N2O3/c1-2-3-8-21-12(20)10-17-4-6-18(7-5-17)11(19)9-13(14,15)16/h2-10H2,1H3
InChIKeyLSRVEIMIJRDQAZ-UHFFFAOYSA-N
MW310.32 g/mol
LogP1.43
Rot. Bonds6

About butyl 2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]acetate

butyl 2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]acetate (PubChem CID 86869708) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is butyl 2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]acetate
PubChem CID86869708
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Namebutyl 2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]acetate
SMILESCCCCOC(=O)CN1CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C13H21F3N2O3/c1-2-3-8-21-12(20)10-17-4-6-18(7-5-17)11(19)9-13(14,15)16/h2-10H2,1H3
InChIKeyLSRVEIMIJRDQAZ-UHFFFAOYSA-N
XLogP1.43
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 51.43
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-(3,3,3-trifluoropropanoyl)piperazin-1-yl]acetate?
The IUPAC name of butyl 2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]acetate (CID 86869708) is butyl 2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]acetate.
What is the SMILES notation for butyl 2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]acetate?
The canonical SMILES for butyl 2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]acetate is CCCCOC(=O)CN1CCN(C(=O)CC(F)(F)F)CC1.
What is the InChIKey of butyl 2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]acetate?
The InChIKey is LSRVEIMIJRDQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c1-2-3-8-21-12(20)10-17-4-6-18(7-5-17)11(19)9-13(14,15)16/h2-10H2,1H3.
What are the key properties of butyl 2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]acetate?
butyl 2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]acetate has a molecular weight of 310.32 g/mol, XLogP of 1.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]acetate is sourced from PubChem (CID 86869708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).