methyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(trifluoromethyl)propanoate

C8H6F6O4 — CID 53251465

IUPACmethyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(trifluoromethyl)propanoate
SMILESC=CC(=O)OC(C(=O)OC)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H6F6O4/c1-3-4(15)18-6(5(16)17-2,7(9,10)11)8(12,13)14/h3H,1H2,2H3
InChIKeyJVMAANVFJNRVHR-UHFFFAOYSA-N
MW280.12 g/mol
LogP1.75
Rot. Bonds3

About methyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(trifluoromethyl)propanoate

methyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(trifluoromethyl)propanoate (PubChem CID 53251465) has the molecular formula C8H6F6O4 and a molecular weight of 280.12 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(trifluoromethyl)propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(trifluoromethyl)propanoate
PubChem CID53251465
Molecular FormulaC8H6F6O4
Molecular Weight280.12 g/mol
Exact Mass280.02
IUPAC Namemethyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(trifluoromethyl)propanoate
SMILESC=CC(=O)OC(C(=O)OC)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H6F6O4/c1-3-4(15)18-6(5(16)17-2,7(9,10)11)8(12,13)14/h3H,1H2,2H3
InChIKeyJVMAANVFJNRVHR-UHFFFAOYSA-N
XLogP1.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.12
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-prop-2-enoyloxy-2-(trifluoromethyl)propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(trifluoromethyl)propanoate (CID 53251465) is methyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(trifluoromethyl)propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(trifluoromethyl)propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(trifluoromethyl)propanoate is C=CC(=O)OC(C(=O)OC)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(trifluoromethyl)propanoate?
The InChIKey is JVMAANVFJNRVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F6O4/c1-3-4(15)18-6(5(16)17-2,7(9,10)11)8(12,13)14/h3H,1H2,2H3.
What are the key properties of methyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(trifluoromethyl)propanoate?
methyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(trifluoromethyl)propanoate has a molecular weight of 280.12 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(trifluoromethyl)propanoate is sourced from PubChem (CID 53251465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).