2-propanoyloxyethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate

C9H10F6O5 — CID 163957916

IUPAC2-propanoyloxyethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
SMILESCCC(=O)OCCOC(=O)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H10F6O5/c1-2-5(16)19-3-4-20-6(17)7(18,8(10,11)12)9(13,14)15/h18H,2-4H2,1H3
InChIKeySHEZPVUXWMVVQP-UHFFFAOYSA-N
MW312.16 g/mol
LogP1.34
Rot. Bonds5

About 2-propanoyloxyethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate

2-propanoyloxyethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate (PubChem CID 163957916) has the molecular formula C9H10F6O5 and a molecular weight of 312.16 g/mol. Its IUPAC name is 2-propanoyloxyethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate.

Molecular Properties

Compound Name2-propanoyloxyethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
PubChem CID163957916
Molecular FormulaC9H10F6O5
Molecular Weight312.16 g/mol
Exact Mass312.04
IUPAC Name2-propanoyloxyethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
SMILESCCC(=O)OCCOC(=O)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H10F6O5/c1-2-5(16)19-3-4-20-6(17)7(18,8(10,11)12)9(13,14)15/h18H,2-4H2,1H3
InChIKeySHEZPVUXWMVVQP-UHFFFAOYSA-N
XLogP1.34
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 51.34
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-propanoyloxyethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate?
The IUPAC name of 2-propanoyloxyethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate (CID 163957916) is 2-propanoyloxyethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate.
What is the SMILES notation for 2-propanoyloxyethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate?
The canonical SMILES for 2-propanoyloxyethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate is CCC(=O)OCCOC(=O)C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-propanoyloxyethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate?
The InChIKey is SHEZPVUXWMVVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F6O5/c1-2-5(16)19-3-4-20-6(17)7(18,8(10,11)12)9(13,14)15/h18H,2-4H2,1H3.
What are the key properties of 2-propanoyloxyethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate?
2-propanoyloxyethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate has a molecular weight of 312.16 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propanoyloxyethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate is sourced from PubChem (CID 163957916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).