2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 2,4,6-trifluorobenzoate

C13H7F9O5 — CID 162508993

IUPAC2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 2,4,6-trifluorobenzoate
SMILESO=C(OCCOC(=O)C(O)(C(F)(F)F)C(F)(F)F)c1c(F)cc(F)cc1F
InChIInChI=1S/C13H7F9O5/c14-5-3-6(15)8(7(16)4-5)9(23)26-1-2-27-10(24)11(25,12(17,18)19)13(20,21)22/h3-4,25H,1-2H2
InChIKeyZKACWHGNHLEFQY-UHFFFAOYSA-N
MW414.18 g/mol
LogP2.66
Rot. Bonds5

About 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 2,4,6-trifluorobenzoate

2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 2,4,6-trifluorobenzoate (PubChem CID 162508993) has the molecular formula C13H7F9O5 and a molecular weight of 414.18 g/mol. Its IUPAC name is 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 2,4,6-trifluorobenzoate.

Molecular Properties

Compound Name2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 2,4,6-trifluorobenzoate
PubChem CID162508993
Molecular FormulaC13H7F9O5
Molecular Weight414.18 g/mol
Exact Mass414.01
IUPAC Name2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 2,4,6-trifluorobenzoate
SMILESO=C(OCCOC(=O)C(O)(C(F)(F)F)C(F)(F)F)c1c(F)cc(F)cc1F
InChIInChI=1S/C13H7F9O5/c14-5-3-6(15)8(7(16)4-5)9(23)26-1-2-27-10(24)11(25,12(17,18)19)13(20,21)22/h3-4,25H,1-2H2
InChIKeyZKACWHGNHLEFQY-UHFFFAOYSA-N
XLogP2.66
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.18
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 2,4,6-trifluorobenzoate with MolForge

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

Launch Full Analysis

Related Compounds

2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 4-(trifluoromethyl)benzoate
CID 166910194
2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl thiophene-3-carboxylate
CID 162508370
2-propanoyloxyethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
CID 163957916
2-(2-oxopropoxy)ethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
CID 174178872
2-phenylsulfanylethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
CID 162509142
1,1,1,3,3,3-hexafluoro-2-[2-(2-fluoro-4-iodobenzoyl)oxyethoxycarbonyl]propan-2-olate
CID 162508572
3,3,4,4,5,5,6,6,6-nonafluorohexyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
CID 88941429
2-[hydroxy-[4-(trifluoromethyl)phenyl]methoxy]ethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
CID 166910184
2-[2-(3-bromobenzoyl)oxyethoxycarbonyl]-1,1,1,3,3,3-hexafluoropropan-2-olate
CID 162509361
2-methoxyethyl 2,4-difluorobenzoate
CID 78830751
2-(1-methylpyrazol-4-yl)ethyl 4-bromo-2,6-difluorobenzoate
CID 75512837
2,2,2-trifluoroethyl 2,6-difluorobenzoate
CID 22149750

Frequently Asked Questions

What is the IUPAC name of 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 2,4,6-trifluorobenzoate?
The IUPAC name of 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 2,4,6-trifluorobenzoate (CID 162508993) is 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 2,4,6-trifluorobenzoate.
What is the SMILES notation for 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 2,4,6-trifluorobenzoate?
The canonical SMILES for 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 2,4,6-trifluorobenzoate is O=C(OCCOC(=O)C(O)(C(F)(F)F)C(F)(F)F)c1c(F)cc(F)cc1F.
What is the InChIKey of 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 2,4,6-trifluorobenzoate?
The InChIKey is ZKACWHGNHLEFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F9O5/c14-5-3-6(15)8(7(16)4-5)9(23)26-1-2-27-10(24)11(25,12(17,18)19)13(20,21)22/h3-4,25H,1-2H2.
What are the key properties of 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 2,4,6-trifluorobenzoate?
2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 2,4,6-trifluorobenzoate has a molecular weight of 414.18 g/mol, XLogP of 2.66, 5 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 2,4,6-trifluorobenzoate is sourced from PubChem (CID 162508993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).