2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate

C9H9F6O4- — CID 148733832

IUPAC2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate
SMILESCC(C)(C)C(=O)OC(C(=O)[O-])(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H10F6O4/c1-6(2,3)5(18)19-7(4(16)17,8(10,11)12)9(13,14)15/h1-3H3,(H,16,17)/p-1
InChIKeyOBMSIYAYSNYEHL-UHFFFAOYSA-M
MW295.16 g/mol
LogP1.19
Rot. Bonds2

About 2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate

2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate (PubChem CID 148733832) has the molecular formula C9H9F6O4- and a molecular weight of 295.16 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate.

Molecular Properties

Compound Name2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate
PubChem CID148733832
Molecular FormulaC9H9F6O4-
Molecular Weight295.16 g/mol
Exact Mass295.04
IUPAC Name2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate
SMILESCC(C)(C)C(=O)OC(C(=O)[O-])(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H10F6O4/c1-6(2,3)5(18)19-7(4(16)17,8(10,11)12)9(13,14)15/h1-3H3,(H,16,17)/p-1
InChIKeyOBMSIYAYSNYEHL-UHFFFAOYSA-M
XLogP1.19
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.16
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,2-dimethylpropanoyloxy)-2,2-difluoro-3-methylbutanoate
CID 164747515
(1,1,1-trifluoro-2-methylpropan-2-yl) 2,2-dimethylpropanoate
CID 130411404
iodanium 2,2-dimethylpropanoate
CID 172810367
potassium 2,2-dimethylpropanoate
CID 23662159
2,2-dimethylpropanoate;palladium
CID 146681285
barium(2+);bis(2,2-dimethylpropanoate)
CID 15120173
tris(2,2-dimethylpropanoate);methyltin(3+)
CID 160806145
(1-amino-1-iodoethyl) 2,2-dimethylpropanoate
CID 163845508
tert-butyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate
CID 71672018
2-methoxy-2-methylpropanoate
CID 21283494
[2-(1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,2-dimethylpropanoate
CID 130411405
tert-butyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate
CID 20615533

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
The IUPAC name of 2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate (CID 148733832) is 2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate.
What is the SMILES notation for 2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
The canonical SMILES for 2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate is CC(C)(C)C(=O)OC(C(=O)[O-])(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
The InChIKey is OBMSIYAYSNYEHL-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10F6O4/c1-6(2,3)5(18)19-7(4(16)17,8(10,11)12)9(13,14)15/h1-3H3,(H,16,17)/p-1.
What are the key properties of 2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate has a molecular weight of 295.16 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate is sourced from PubChem (CID 148733832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).