2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 2-methylbutanoate

C11H14F6O5 — CID 89381882

IUPAC2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCOC(=O)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H14F6O5/c1-3-6(2)7(18)21-4-5-22-8(19)9(20,10(12,13)14)11(15,16)17/h6,20H,3-5H2,1-2H3
InChIKeyRDFGOFNDRZQISM-UHFFFAOYSA-N
MW340.22 g/mol
LogP1.97
Rot. Bonds6

About 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 2-methylbutanoate

2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 2-methylbutanoate (PubChem CID 89381882) has the molecular formula C11H14F6O5 and a molecular weight of 340.22 g/mol. Its IUPAC name is 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 2-methylbutanoate.

Molecular Properties

Compound Name2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 2-methylbutanoate
PubChem CID89381882
Molecular FormulaC11H14F6O5
Molecular Weight340.22 g/mol
Exact Mass340.07
IUPAC Name2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCOC(=O)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H14F6O5/c1-3-6(2)7(18)21-4-5-22-8(19)9(20,10(12,13)14)11(15,16)17/h6,20H,3-5H2,1-2H3
InChIKeyRDFGOFNDRZQISM-UHFFFAOYSA-N
XLogP1.97
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 2-methylbutanoate?
The IUPAC name of 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 2-methylbutanoate (CID 89381882) is 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 2-methylbutanoate.
What is the SMILES notation for 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 2-methylbutanoate?
The canonical SMILES for 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 2-methylbutanoate is CCC(C)C(=O)OCCOC(=O)C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 2-methylbutanoate?
The InChIKey is RDFGOFNDRZQISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F6O5/c1-3-6(2)7(18)21-4-5-22-8(19)9(20,10(12,13)14)11(15,16)17/h6,20H,3-5H2,1-2H3.
What are the key properties of 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 2-methylbutanoate?
2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 2-methylbutanoate has a molecular weight of 340.22 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 2-methylbutanoate is sourced from PubChem (CID 89381882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).