2,2,2-trifluoroethyl 3,3,3-trifluoro-2-methyl-2-[(3-methyl-1,4-dioxan-2-yl)methyl]propanoate

C12H16F6O4 — CID 59741576

IUPAC2,2,2-trifluoroethyl 3,3,3-trifluoro-2-methyl-2-[(3-methyl-1,4-dioxan-2-yl)methyl]propanoate
SMILESCC1OCCOC1CC(C)(C(=O)OCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H16F6O4/c1-7-8(21-4-3-20-7)5-10(2,12(16,17)18)9(19)22-6-11(13,14)15/h7-8H,3-6H2,1-2H3
InChIKeyOSVHXWUIZNMJLM-UHFFFAOYSA-N
MW338.24 g/mol
LogP2.85
Rot. Bonds4

About 2,2,2-trifluoroethyl 3,3,3-trifluoro-2-methyl-2-[(3-methyl-1,4-dioxan-2-yl)methyl]propanoate

2,2,2-trifluoroethyl 3,3,3-trifluoro-2-methyl-2-[(3-methyl-1,4-dioxan-2-yl)methyl]propanoate (PubChem CID 59741576) has the molecular formula C12H16F6O4 and a molecular weight of 338.24 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3,3,3-trifluoro-2-methyl-2-[(3-methyl-1,4-dioxan-2-yl)methyl]propanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3,3,3-trifluoro-2-methyl-2-[(3-methyl-1,4-dioxan-2-yl)methyl]propanoate
PubChem CID59741576
Molecular FormulaC12H16F6O4
Molecular Weight338.24 g/mol
Exact Mass338.10
IUPAC Name2,2,2-trifluoroethyl 3,3,3-trifluoro-2-methyl-2-[(3-methyl-1,4-dioxan-2-yl)methyl]propanoate
SMILESCC1OCCOC1CC(C)(C(=O)OCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H16F6O4/c1-7-8(21-4-3-20-7)5-10(2,12(16,17)18)9(19)22-6-11(13,14)15/h7-8H,3-6H2,1-2H3
InChIKeyOSVHXWUIZNMJLM-UHFFFAOYSA-N
XLogP2.85
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.24
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,2,2-trifluoroethyl 3,3,3-trifluoro-2-methyl-2-[(3-methyl-1,4-dioxan-2-yl)methyl]propanoate with MolForge

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Related Compounds

1,1,1,3,3,3-Hexafluoropropan-2-yl 5-(2,2-dimethylbutanoyloxy)-5-methylhexanoate
CID 58005003
2,2,2-Trifluoroethyl 2-fluoro-2-methyl-3-(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)propanoate
CID 59741541
2,2,2-Trifluoroethyl 3,3,3-trifluoro-2-methyl-2-[(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)methyl]propanoate
CID 59741542
2,2,2-Trifluoroethyl 3-(3,5,6-trimethyl-1,4-dioxan-2-yl)propanoate
CID 59741550
Methyl 2,3,3-trifluoro-2-methyl-3-(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)propanoate
CID 59741551
Bis(2,2,2-trifluoroethyl) 2-methyl-3-(3-methyl-1,4-dioxan-2-yl)butanedioate
CID 59741555
2,2,3,3-Tetrafluoropropyl 3,3,3-trifluoro-2-methyl-2-[(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)methyl]propanoate
CID 59741568
Methyl 3,3-difluoro-2-methyl-3-(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)propanoate
CID 59741574
Methyl 3,3,3-trifluoro-2-methyl-2-[(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)methyl]propanoate
CID 59741579
2,2,3,3-Tetrafluoropropyl 3,3,3-trifluoro-2-methyl-2-[(3-methyl-1,4-dioxan-2-yl)methyl]propanoate
CID 59741586
Methyl 2,3-difluoro-2-methyl-3-(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)propanoate
CID 59741589
Methyl 3,3,3-trifluoro-2-methyl-2-[(3-methyl-1,4-dioxan-2-yl)methyl]propanoate
CID 59741590

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 3,3,3-trifluoro-2-methyl-2-[(3-methyl-1,4-dioxan-2-yl)methyl]propanoate?
The IUPAC name of 2,2,2-trifluoroethyl 3,3,3-trifluoro-2-methyl-2-[(3-methyl-1,4-dioxan-2-yl)methyl]propanoate (CID 59741576) is 2,2,2-trifluoroethyl 3,3,3-trifluoro-2-methyl-2-[(3-methyl-1,4-dioxan-2-yl)methyl]propanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 3,3,3-trifluoro-2-methyl-2-[(3-methyl-1,4-dioxan-2-yl)methyl]propanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 3,3,3-trifluoro-2-methyl-2-[(3-methyl-1,4-dioxan-2-yl)methyl]propanoate is CC1OCCOC1CC(C)(C(=O)OCC(F)(F)F)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 3,3,3-trifluoro-2-methyl-2-[(3-methyl-1,4-dioxan-2-yl)methyl]propanoate?
The InChIKey is OSVHXWUIZNMJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F6O4/c1-7-8(21-4-3-20-7)5-10(2,12(16,17)18)9(19)22-6-11(13,14)15/h7-8H,3-6H2,1-2H3.
What are the key properties of 2,2,2-trifluoroethyl 3,3,3-trifluoro-2-methyl-2-[(3-methyl-1,4-dioxan-2-yl)methyl]propanoate?
2,2,2-trifluoroethyl 3,3,3-trifluoro-2-methyl-2-[(3-methyl-1,4-dioxan-2-yl)methyl]propanoate has a molecular weight of 338.24 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 3,3,3-trifluoro-2-methyl-2-[(3-methyl-1,4-dioxan-2-yl)methyl]propanoate is sourced from PubChem (CID 59741576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).