propan-2-yl 2,3,4-tris[(2,2,2-trifluoroacetyl)oxy]butanoate

C13H11F9O8 — CID 91691577

IUPACpropan-2-yl 2,3,4-tris[(2,2,2-trifluoroacetyl)oxy]butanoate
SMILESCC(C)OC(=O)C(OC(=O)C(F)(F)F)C(COC(=O)C(F)(F)F)OC(=O)C(F)(F)F
InChIInChI=1S/C13H11F9O8/c1-4(2)28-7(23)6(30-10(26)13(20,21)22)5(29-9(25)12(17,18)19)3-27-8(24)11(14,15)16/h4-6H,3H2,1-2H3
InChIKeyGYLIORMGINKPFF-UHFFFAOYSA-N
MW466.21 g/mol
LogP1.99
Rot. Bonds7

About propan-2-yl 2,3,4-tris[(2,2,2-trifluoroacetyl)oxy]butanoate

propan-2-yl 2,3,4-tris[(2,2,2-trifluoroacetyl)oxy]butanoate (PubChem CID 91691577) has the molecular formula C13H11F9O8 and a molecular weight of 466.21 g/mol. Its IUPAC name is propan-2-yl 2,3,4-tris[(2,2,2-trifluoroacetyl)oxy]butanoate.

Molecular Properties

Compound Namepropan-2-yl 2,3,4-tris[(2,2,2-trifluoroacetyl)oxy]butanoate
PubChem CID91691577
Molecular FormulaC13H11F9O8
Molecular Weight466.21 g/mol
Exact Mass466.03
IUPAC Namepropan-2-yl 2,3,4-tris[(2,2,2-trifluoroacetyl)oxy]butanoate
SMILESCC(C)OC(=O)C(OC(=O)C(F)(F)F)C(COC(=O)C(F)(F)F)OC(=O)C(F)(F)F
InChIInChI=1S/C13H11F9O8/c1-4(2)28-7(23)6(30-10(26)13(20,21)22)5(29-9(25)12(17,18)19)3-27-8(24)11(14,15)16/h4-6H,3H2,1-2H3
InChIKeyGYLIORMGINKPFF-UHFFFAOYSA-N
XLogP1.99
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.21
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze propan-2-yl 2,3,4-tris[(2,2,2-trifluoroacetyl)oxy]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2,3,4-tris[(2,2,2-trifluoroacetyl)oxy]butanoate?
The IUPAC name of propan-2-yl 2,3,4-tris[(2,2,2-trifluoroacetyl)oxy]butanoate (CID 91691577) is propan-2-yl 2,3,4-tris[(2,2,2-trifluoroacetyl)oxy]butanoate.
What is the SMILES notation for propan-2-yl 2,3,4-tris[(2,2,2-trifluoroacetyl)oxy]butanoate?
The canonical SMILES for propan-2-yl 2,3,4-tris[(2,2,2-trifluoroacetyl)oxy]butanoate is CC(C)OC(=O)C(OC(=O)C(F)(F)F)C(COC(=O)C(F)(F)F)OC(=O)C(F)(F)F.
What is the InChIKey of propan-2-yl 2,3,4-tris[(2,2,2-trifluoroacetyl)oxy]butanoate?
The InChIKey is GYLIORMGINKPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F9O8/c1-4(2)28-7(23)6(30-10(26)13(20,21)22)5(29-9(25)12(17,18)19)3-27-8(24)11(14,15)16/h4-6H,3H2,1-2H3.
What are the key properties of propan-2-yl 2,3,4-tris[(2,2,2-trifluoroacetyl)oxy]butanoate?
propan-2-yl 2,3,4-tris[(2,2,2-trifluoroacetyl)oxy]butanoate has a molecular weight of 466.21 g/mol, XLogP of 1.99, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2,3,4-tris[(2,2,2-trifluoroacetyl)oxy]butanoate is sourced from PubChem (CID 91691577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).