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

C14H9F9O5 — CID 166910194

IUPAC2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 4-(trifluoromethyl)benzoate
SMILESO=C(OCCOC(=O)C(O)(C(F)(F)F)C(F)(F)F)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H9F9O5/c15-12(16,17)8-3-1-7(2-4-8)9(24)27-5-6-28-10(25)11(26,13(18,19)20)14(21,22)23/h1-4,26H,5-6H2
InChIKeyKABOFYFROUUCEQ-UHFFFAOYSA-N
MW428.20 g/mol
LogP3.26
Rot. Bonds5

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

2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 4-(trifluoromethyl)benzoate (PubChem CID 166910194) has the molecular formula C14H9F9O5 and a molecular weight of 428.20 g/mol. Its IUPAC name is 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 4-(trifluoromethyl)benzoate
PubChem CID166910194
Molecular FormulaC14H9F9O5
Molecular Weight428.20 g/mol
Exact Mass428.03
IUPAC Name2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 4-(trifluoromethyl)benzoate
SMILESO=C(OCCOC(=O)C(O)(C(F)(F)F)C(F)(F)F)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H9F9O5/c15-12(16,17)8-3-1-7(2-4-8)9(24)27-5-6-28-10(25)11(26,13(18,19)20)14(21,22)23/h1-4,26H,5-6H2
InChIKeyKABOFYFROUUCEQ-UHFFFAOYSA-N
XLogP3.26
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.20
LogP ≤ 53.26
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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Related Compounds

2-[hydroxy-[4-(trifluoromethyl)phenyl]methoxy]ethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
CID 166910184
2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl thiophene-3-carboxylate
CID 162508370
4-hydrazinylbutyl 4-(trifluoromethyl)benzoate
CID 176908832
prop-2-ynyl 4-(trifluoromethyl)benzoate
CID 91726246
amino 4-(trifluoromethyl)benzoate
CID 23201930
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 2,4,6-trifluorobenzoate
CID 162508993
propyl 4-[1,1,1,3,3,3-hexafluoro-2-(4-propoxycarbonylphenyl)propan-2-yl]benzoate
CID 139710752
2-(1,1-dioxothian-4-yl)ethyl 4-(trifluoromethyl)benzoate
CID 163728235
(4,6-diamino-1,3,5-triazin-2-yl)methyl 4-(trifluoromethyl)benzoate
CID 9415138
2-hydroxybut-3-enyl 4-(trifluoromethyl)benzoate
CID 162536715
[(E)-but-2-enyl] 4-(trifluoromethyl)benzoate
CID 78830809

Frequently Asked Questions

What is the IUPAC name of 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 4-(trifluoromethyl)benzoate?
The IUPAC name of 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 4-(trifluoromethyl)benzoate (CID 166910194) is 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 4-(trifluoromethyl)benzoate.
What is the SMILES notation for 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 4-(trifluoromethyl)benzoate?
The canonical SMILES for 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 4-(trifluoromethyl)benzoate is O=C(OCCOC(=O)C(O)(C(F)(F)F)C(F)(F)F)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 4-(trifluoromethyl)benzoate?
The InChIKey is KABOFYFROUUCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F9O5/c15-12(16,17)8-3-1-7(2-4-8)9(24)27-5-6-28-10(25)11(26,13(18,19)20)14(21,22)23/h1-4,26H,5-6H2.
What are the key properties of 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 4-(trifluoromethyl)benzoate?
2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 4-(trifluoromethyl)benzoate has a molecular weight of 428.20 g/mol, XLogP of 3.26, 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 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 166910194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).