tert-butyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(trifluoromethyl)propanoate

C11H12F6O4 — CID 20615534

IUPACtert-butyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(trifluoromethyl)propanoate
SMILESC=CC(=O)OC(C(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H12F6O4/c1-5-6(18)20-9(10(12,13)14,11(15,16)17)7(19)21-8(2,3)4/h5H,1H2,2-4H3
InChIKeyODCNUGMZTJLYGG-UHFFFAOYSA-N
MW322.20 g/mol
LogP2.92
Rot. Bonds3

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

tert-butyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(trifluoromethyl)propanoate (PubChem CID 20615534) has the molecular formula C11H12F6O4 and a molecular weight of 322.20 g/mol. Its IUPAC name is tert-butyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(trifluoromethyl)propanoate.

Molecular Properties

Compound Nametert-butyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(trifluoromethyl)propanoate
PubChem CID20615534
Molecular FormulaC11H12F6O4
Molecular Weight322.20 g/mol
Exact Mass322.06
IUPAC Nametert-butyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(trifluoromethyl)propanoate
SMILESC=CC(=O)OC(C(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H12F6O4/c1-5-6(18)20-9(10(12,13)14,11(15,16)17)7(19)21-8(2,3)4/h5H,1H2,2-4H3
InChIKeyODCNUGMZTJLYGG-UHFFFAOYSA-N
XLogP2.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 52.92
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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Related Compounds

2-Methoxy-1,1-dimethyl-2-oxoethyl acrylate
CID 16205176
Tert-butyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate
CID 20615533
Tert-butyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2-trifluoroprop-2-enoxy)propoxy]propanoate
CID 20802386
Methyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate
CID 53251464
Methyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(trifluoromethyl)propanoate
CID 53251465
Methyl 3,3,3-trifluoro-2-(trifluoromethyl)-2-[2-(trifluoromethyl)prop-2-enoyloxy]propanoate
CID 53251466
2-Methylpropyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate
CID 53251467
Methyl 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(trifluoromethyl)propanoate
CID 53251617
2-Prop-2-enoyloxyethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
CID 56952951
1,1,1,3,3,3-Hexafluoropropan-2-yl 2-methyl-2-(2-methylprop-2-enoyloxy)propanoate
CID 58013554
2,2,3,3,3-Pentafluoropropyl 2-methyl-2-(2-methylprop-2-enoyloxy)propanoate
CID 58013559
[2-[(2-Methylpropan-2-yl)oxy]-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate
CID 58975622

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(trifluoromethyl)propanoate?
The IUPAC name of tert-butyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(trifluoromethyl)propanoate (CID 20615534) is tert-butyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(trifluoromethyl)propanoate.
What is the SMILES notation for tert-butyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(trifluoromethyl)propanoate?
The canonical SMILES for tert-butyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(trifluoromethyl)propanoate is C=CC(=O)OC(C(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of tert-butyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(trifluoromethyl)propanoate?
The InChIKey is ODCNUGMZTJLYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F6O4/c1-5-6(18)20-9(10(12,13)14,11(15,16)17)7(19)21-8(2,3)4/h5H,1H2,2-4H3.
What are the key properties of tert-butyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(trifluoromethyl)propanoate?
tert-butyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(trifluoromethyl)propanoate has a molecular weight of 322.20 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(trifluoromethyl)propanoate is sourced from PubChem (CID 20615534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).