1,3-bis(trifluoromethoxy)propan-2-yl 2,2-dimethylpropanoate

C10H14F6O4 — CID 146641183

IUPAC1,3-bis(trifluoromethoxy)propan-2-yl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC(COC(F)(F)F)COC(F)(F)F
InChIInChI=1S/C10H14F6O4/c1-8(2,3)7(17)20-6(4-18-9(11,12)13)5-19-10(14,15)16/h6H,4-5H2,1-3H3
InChIKeyKKJIZEOUWGLZHM-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.02
Rot. Bonds5

About 1,3-bis(trifluoromethoxy)propan-2-yl 2,2-dimethylpropanoate

1,3-bis(trifluoromethoxy)propan-2-yl 2,2-dimethylpropanoate (PubChem CID 146641183) has the molecular formula C10H14F6O4 and a molecular weight of 312.21 g/mol. Its IUPAC name is 1,3-bis(trifluoromethoxy)propan-2-yl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name1,3-bis(trifluoromethoxy)propan-2-yl 2,2-dimethylpropanoate
PubChem CID146641183
Molecular FormulaC10H14F6O4
Molecular Weight312.21 g/mol
Exact Mass312.08
IUPAC Name1,3-bis(trifluoromethoxy)propan-2-yl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC(COC(F)(F)F)COC(F)(F)F
InChIInChI=1S/C10H14F6O4/c1-8(2,3)7(17)20-6(4-18-9(11,12)13)5-19-10(14,15)16/h6H,4-5H2,1-3H3
InChIKeyKKJIZEOUWGLZHM-UHFFFAOYSA-N
XLogP3.02
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

pentan-3-yl 2,2-dimethylpropanoate
CID 58621886
[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]propan-2-yl] 2,2-dimethylpropanoate
CID 89221674
[(2R)-1-acetyloxy-3-hydroxypropan-2-yl] 2,2-dimethylpropanoate
CID 102240504
[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2,2-dimethylpropanoate
CID 118517370
1-hydroxybutan-2-yl 2,2-dimethylpropanoate;2-hydroxybutyl 2,2-dimethylpropanoate
CID 91117919
diaminomethyl 2,2-dimethylpropanoate
CID 163435332
3-(2,2-dimethylpropanoyloxy)-2,2-difluorobutanoic acid
CID 164747254
[(2S)-1-(trifluoromethoxy)propan-2-yl]carbamic acid
CID 146452761
3-propylhexan-2-yl 2,2-dimethylpropanoate
CID 170042299
[(1S)-1-chloroethyl] 2,2-dimethylpropanoate
CID 92939031
1-fluoroethyl 2-methyl-2-(trifluoromethyl)butanoate
CID 88981405
2-(2,2,2-trifluoroacetyl)oxybutyl 2,2,2-trifluoroacetate
CID 14535336

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(trifluoromethoxy)propan-2-yl 2,2-dimethylpropanoate?
The IUPAC name of 1,3-bis(trifluoromethoxy)propan-2-yl 2,2-dimethylpropanoate (CID 146641183) is 1,3-bis(trifluoromethoxy)propan-2-yl 2,2-dimethylpropanoate.
What is the SMILES notation for 1,3-bis(trifluoromethoxy)propan-2-yl 2,2-dimethylpropanoate?
The canonical SMILES for 1,3-bis(trifluoromethoxy)propan-2-yl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC(COC(F)(F)F)COC(F)(F)F.
What is the InChIKey of 1,3-bis(trifluoromethoxy)propan-2-yl 2,2-dimethylpropanoate?
The InChIKey is KKJIZEOUWGLZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F6O4/c1-8(2,3)7(17)20-6(4-18-9(11,12)13)5-19-10(14,15)16/h6H,4-5H2,1-3H3.
What are the key properties of 1,3-bis(trifluoromethoxy)propan-2-yl 2,2-dimethylpropanoate?
1,3-bis(trifluoromethoxy)propan-2-yl 2,2-dimethylpropanoate has a molecular weight of 312.21 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(trifluoromethoxy)propan-2-yl 2,2-dimethylpropanoate is sourced from PubChem (CID 146641183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).