methyl 2-(2,2,2-trifluoroacetyl)oxy-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate

C14H10F6O6 — CID 91749156

IUPACmethyl 2-(2,2,2-trifluoroacetyl)oxy-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(OC(=O)C(F)(F)F)cc1)OC(=O)C(F)(F)F
InChIInChI=1S/C14H10F6O6/c1-24-10(21)9(26-12(23)14(18,19)20)6-7-2-4-8(5-3-7)25-11(22)13(15,16)17/h2-5,9H,6H2,1H3
InChIKeyIUGBOWODUMJWOJ-UHFFFAOYSA-N
MW388.22 g/mol
LogP2.34
Rot. Bonds5

About methyl 2-(2,2,2-trifluoroacetyl)oxy-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate

methyl 2-(2,2,2-trifluoroacetyl)oxy-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate (PubChem CID 91749156) has the molecular formula C14H10F6O6 and a molecular weight of 388.22 g/mol. Its IUPAC name is methyl 2-(2,2,2-trifluoroacetyl)oxy-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-(2,2,2-trifluoroacetyl)oxy-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate
PubChem CID91749156
Molecular FormulaC14H10F6O6
Molecular Weight388.22 g/mol
Exact Mass388.04
IUPAC Namemethyl 2-(2,2,2-trifluoroacetyl)oxy-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(OC(=O)C(F)(F)F)cc1)OC(=O)C(F)(F)F
InChIInChI=1S/C14H10F6O6/c1-24-10(21)9(26-12(23)14(18,19)20)6-7-2-4-8(5-3-7)25-11(22)13(15,16)17/h2-5,9H,6H2,1H3
InChIKeyIUGBOWODUMJWOJ-UHFFFAOYSA-N
XLogP2.34
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.22
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,2,2-trifluoroacetyl)oxy-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate?
The IUPAC name of methyl 2-(2,2,2-trifluoroacetyl)oxy-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate (CID 91749156) is methyl 2-(2,2,2-trifluoroacetyl)oxy-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate.
What is the SMILES notation for methyl 2-(2,2,2-trifluoroacetyl)oxy-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate?
The canonical SMILES for methyl 2-(2,2,2-trifluoroacetyl)oxy-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate is COC(=O)C(Cc1ccc(OC(=O)C(F)(F)F)cc1)OC(=O)C(F)(F)F.
What is the InChIKey of methyl 2-(2,2,2-trifluoroacetyl)oxy-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate?
The InChIKey is IUGBOWODUMJWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F6O6/c1-24-10(21)9(26-12(23)14(18,19)20)6-7-2-4-8(5-3-7)25-11(22)13(15,16)17/h2-5,9H,6H2,1H3.
What are the key properties of methyl 2-(2,2,2-trifluoroacetyl)oxy-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate?
methyl 2-(2,2,2-trifluoroacetyl)oxy-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate has a molecular weight of 388.22 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2,2-trifluoroacetyl)oxy-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate is sourced from PubChem (CID 91749156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).