methyl 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(trifluoromethyl)propanoate

C11H10F6O6 — CID 53251617

IUPACmethyl 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(trifluoromethyl)propanoate
SMILESC=C(C)C(=O)OCC(=O)OC(C(=O)OC)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H10F6O6/c1-5(2)7(19)22-4-6(18)23-9(8(20)21-3,10(12,13)14)11(15,16)17/h1,4H2,2-3H3
InChIKeyRYULETOQQCJFJV-UHFFFAOYSA-N
MW352.18 g/mol
LogP1.69
Rot. Bonds5

About methyl 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(trifluoromethyl)propanoate

methyl 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(trifluoromethyl)propanoate (PubChem CID 53251617) has the molecular formula C11H10F6O6 and a molecular weight of 352.18 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(trifluoromethyl)propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(trifluoromethyl)propanoate
PubChem CID53251617
Molecular FormulaC11H10F6O6
Molecular Weight352.18 g/mol
Exact Mass352.04
IUPAC Namemethyl 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(trifluoromethyl)propanoate
SMILESC=C(C)C(=O)OCC(=O)OC(C(=O)OC)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H10F6O6/c1-5(2)7(19)22-4-6(18)23-9(8(20)21-3,10(12,13)14)11(15,16)17/h1,4H2,2-3H3
InChIKeyRYULETOQQCJFJV-UHFFFAOYSA-N
XLogP1.69
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.18
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(trifluoromethyl)propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(trifluoromethyl)propanoate (CID 53251617) is methyl 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(trifluoromethyl)propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(trifluoromethyl)propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(trifluoromethyl)propanoate is C=C(C)C(=O)OCC(=O)OC(C(=O)OC)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(trifluoromethyl)propanoate?
The InChIKey is RYULETOQQCJFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F6O6/c1-5(2)7(19)22-4-6(18)23-9(8(20)21-3,10(12,13)14)11(15,16)17/h1,4H2,2-3H3.
What are the key properties of methyl 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(trifluoromethyl)propanoate?
methyl 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(trifluoromethyl)propanoate has a molecular weight of 352.18 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(trifluoromethyl)propanoate is sourced from PubChem (CID 53251617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).