[1,1,1-trifluoro-3-oxo-3-(2,2,2-trifluoroethoxy)propan-2-yl] 2-methylprop-2-enoate

C9H8F6O4 — CID 86685815

IUPAC[1,1,1-trifluoro-3-oxo-3-(2,2,2-trifluoroethoxy)propan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C(=O)OCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H8F6O4/c1-4(2)6(16)19-5(9(13,14)15)7(17)18-3-8(10,11)12/h5H,1,3H2,2H3
InChIKeySMYFEIPDPCNQCR-UHFFFAOYSA-N
MW294.15 g/mol
LogP2.14
Rot. Bonds4

About [1,1,1-trifluoro-3-oxo-3-(2,2,2-trifluoroethoxy)propan-2-yl] 2-methylprop-2-enoate

[1,1,1-trifluoro-3-oxo-3-(2,2,2-trifluoroethoxy)propan-2-yl] 2-methylprop-2-enoate (PubChem CID 86685815) has the molecular formula C9H8F6O4 and a molecular weight of 294.15 g/mol. Its IUPAC name is [1,1,1-trifluoro-3-oxo-3-(2,2,2-trifluoroethoxy)propan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1,1,1-trifluoro-3-oxo-3-(2,2,2-trifluoroethoxy)propan-2-yl] 2-methylprop-2-enoate
PubChem CID86685815
Molecular FormulaC9H8F6O4
Molecular Weight294.15 g/mol
Exact Mass294.03
IUPAC Name[1,1,1-trifluoro-3-oxo-3-(2,2,2-trifluoroethoxy)propan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C(=O)OCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H8F6O4/c1-4(2)6(16)19-5(9(13,14)15)7(17)18-3-8(10,11)12/h5H,1,3H2,2H3
InChIKeySMYFEIPDPCNQCR-UHFFFAOYSA-N
XLogP2.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 52.14
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 [1,1,1-trifluoro-3-oxo-3-(2,2,2-trifluoroethoxy)propan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [1,1,1-trifluoro-3-oxo-3-(2,2,2-trifluoroethoxy)propan-2-yl] 2-methylprop-2-enoate (CID 86685815) is [1,1,1-trifluoro-3-oxo-3-(2,2,2-trifluoroethoxy)propan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [1,1,1-trifluoro-3-oxo-3-(2,2,2-trifluoroethoxy)propan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [1,1,1-trifluoro-3-oxo-3-(2,2,2-trifluoroethoxy)propan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C(=O)OCC(F)(F)F)C(F)(F)F.
What is the InChIKey of [1,1,1-trifluoro-3-oxo-3-(2,2,2-trifluoroethoxy)propan-2-yl] 2-methylprop-2-enoate?
The InChIKey is SMYFEIPDPCNQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F6O4/c1-4(2)6(16)19-5(9(13,14)15)7(17)18-3-8(10,11)12/h5H,1,3H2,2H3.
What are the key properties of [1,1,1-trifluoro-3-oxo-3-(2,2,2-trifluoroethoxy)propan-2-yl] 2-methylprop-2-enoate?
[1,1,1-trifluoro-3-oxo-3-(2,2,2-trifluoroethoxy)propan-2-yl] 2-methylprop-2-enoate has a molecular weight of 294.15 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1-trifluoro-3-oxo-3-(2,2,2-trifluoroethoxy)propan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 86685815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).