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

C12H14F6O4 — CID 20615533

IUPACtert-butyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate
SMILESC=C(C)C(=O)OC(C(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H14F6O4/c1-6(2)7(19)21-10(11(13,14)15,12(16,17)18)8(20)22-9(3,4)5/h1H2,2-5H3
InChIKeyVRBWXVSOJKZGBK-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.31
Rot. Bonds3

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

tert-butyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate (PubChem CID 20615533) has the molecular formula C12H14F6O4 and a molecular weight of 336.23 g/mol. Its IUPAC name is tert-butyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate.

Molecular Properties

Compound Nametert-butyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate
PubChem CID20615533
Molecular FormulaC12H14F6O4
Molecular Weight336.23 g/mol
Exact Mass336.08
IUPAC Nametert-butyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate
SMILESC=C(C)C(=O)OC(C(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H14F6O4/c1-6(2)7(19)21-10(11(13,14)15,12(16,17)18)8(20)22-9(3,4)5/h1H2,2-5H3
InChIKeyVRBWXVSOJKZGBK-UHFFFAOYSA-N
XLogP3.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.31
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

(1,2,2,3,3,3-hexafluoro-1-hydroxypropyl) 2-methylprop-2-enoate
CID 174727333
1,1-dihydroxyethyl 2-methylprop-2-enoate
CID 54314895
1,1,1,2,3,3,3-heptafluoropropan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 161115014
tert-butyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate
CID 71672018
2-(2-methylprop-2-enoyloxy)ethyl 3,3,3-trifluoro-2-(2-methylpropanoyloxy)-2-(trifluoromethyl)propanoate
CID 121360429
1,1,1,2,2,3,3,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-4-yl 2-methylprop-2-enoate
CID 141413005
[1,1,3,3,3-pentafluoro-2-hydroxy-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropyl] 2-methylprop-2-enoate
CID 89172038
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-2-yl 2-methylprop-2-enoate
CID 87173391
2-[2-(2-methylprop-2-enoyloxy)propan-2-yldiazenyl]propan-2-yl 2-methylprop-2-enoate
CID 150274011
tert-butyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 15613838
[2-methyl-3,3-bis(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 142750800
[1-[bis[2-methyl-2-(2-methylprop-2-enoyloxy)propyl]amino]-2-methylpropan-2-yl] 2-methylprop-2-enoate
CID 87627513

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate?
The IUPAC name of tert-butyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate (CID 20615533) is tert-butyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate.
What is the SMILES notation for tert-butyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate?
The canonical SMILES for tert-butyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate is C=C(C)C(=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-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate?
The InChIKey is VRBWXVSOJKZGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F6O4/c1-6(2)7(19)21-10(11(13,14)15,12(16,17)18)8(20)22-9(3,4)5/h1H2,2-5H3.
What are the key properties of tert-butyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate?
tert-butyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate has a molecular weight of 336.23 g/mol, XLogP of 3.31, 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-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate is sourced from PubChem (CID 20615533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).