1,1,5,5,7,7,11,11-octafluoro-3-(fluoromethoxymethyl)-9-methyl-3,9-bis(trifluoromethyl)-2,4,8,10-tetraoxaspiro[5.5]undecane

C12H7F15O5 — CID 88555411

IUPAC1,1,5,5,7,7,11,11-octafluoro-3-(fluoromethoxymethyl)-9-methyl-3,9-bis(trifluoromethyl)-2,4,8,10-tetraoxaspiro[5.5]undecane
SMILESCC1(C(F)(F)F)OC(F)(F)C2(C(F)(F)O1)C(F)(F)OC(COCF)(C(F)(F)F)OC2(F)F
InChIInChI=1S/C12H7F15O5/c1-4(7(14,15)16)29-9(20,21)6(10(22,23)30-4)11(24,25)31-5(2-28-3-13,8(17,18)19)32-12(6,26)27/h2-3H2,1H3
InChIKeyJLBIYRCVCUHRKT-UHFFFAOYSA-N
MW516.15 g/mol
LogP4.92
Rot. Bonds3

About 1,1,5,5,7,7,11,11-octafluoro-3-(fluoromethoxymethyl)-9-methyl-3,9-bis(trifluoromethyl)-2,4,8,10-tetraoxaspiro[5.5]undecane

1,1,5,5,7,7,11,11-octafluoro-3-(fluoromethoxymethyl)-9-methyl-3,9-bis(trifluoromethyl)-2,4,8,10-tetraoxaspiro[5.5]undecane (PubChem CID 88555411) has the molecular formula C12H7F15O5 and a molecular weight of 516.15 g/mol. Its IUPAC name is 1,1,5,5,7,7,11,11-octafluoro-3-(fluoromethoxymethyl)-9-methyl-3,9-bis(trifluoromethyl)-2,4,8,10-tetraoxaspiro[5.5]undecane.

Molecular Properties

Compound Name1,1,5,5,7,7,11,11-octafluoro-3-(fluoromethoxymethyl)-9-methyl-3,9-bis(trifluoromethyl)-2,4,8,10-tetraoxaspiro[5.5]undecane
PubChem CID88555411
Molecular FormulaC12H7F15O5
Molecular Weight516.15 g/mol
Exact Mass516.01
IUPAC Name1,1,5,5,7,7,11,11-octafluoro-3-(fluoromethoxymethyl)-9-methyl-3,9-bis(trifluoromethyl)-2,4,8,10-tetraoxaspiro[5.5]undecane
SMILESCC1(C(F)(F)F)OC(F)(F)C2(C(F)(F)O1)C(F)(F)OC(COCF)(C(F)(F)F)OC2(F)F
InChIInChI=1S/C12H7F15O5/c1-4(7(14,15)16)29-9(20,21)6(10(22,23)30-4)11(24,25)31-5(2-28-3-13,8(17,18)19)32-12(6,26)27/h2-3H2,1H3
InChIKeyJLBIYRCVCUHRKT-UHFFFAOYSA-N
XLogP4.92
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.15
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,1,5,5,7,7,11,11-octafluoro-3-(fluoromethoxymethyl)-9-methyl-3,9-bis(trifluoromethyl)-2,4,8,10-tetraoxaspiro[5.5]undecane with MolForge

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Related Compounds

2,4,4,5,5-pentamethyl-2-(trifluoromethyl)-1,3-dioxolane
CID 58961464
2-ethyl-4-[2-ethyl-4,5,5-trifluoro-2-(trifluoromethyl)-1,3-dioxolan-4-yl]-4,5,5-trifluoro-2-(trifluoromethyl)-1,3-dioxolane
CID 59628174
4,4,5-trifluoro-5-(1,1,2,2,3,3-hexafluoro-3-methoxypropoxy)-2-methyl-2-(trifluoromethyl)-1,3-dioxolane
CID 90337457
2-ethyl-4,4,5,6,6-pentafluoro-5-(1,1,2,2,3-pentafluoropropyl)-2-(trifluoromethyl)-1,3-dioxane
CID 59628153
2-(1,1-difluoroethyl)-4,4,5-trifluoro-2,5-dimethyl-1,3-dioxolane
CID 58696612
acetylene;2-(1,1-difluoroethyl)-4,4,5-trifluoro-2-methyl-5-(trifluoromethyl)-1,3-dioxolane
CID 163960521
4,5-dichloro-4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolane;4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxole
CID 158883552
fluoromethane;2,2,3,5,6-pentafluoro-3-methyl-6-(trifluoromethyl)-5-(1,2,3-trifluoropropan-2-yloxy)-1,4-dioxane
CID 167586257
2,4,4,5-tetrafluoro-5-methyl-2-(trifluoromethyl)-1,3-dioxolane
CID 22090858
2,2,3-trifluoro-3-methyloxirane
CID 22289961
1,2-difluoro-2-(fluoromethoxymethyl)butane
CID 58587214
3,3,6-trimethyl-6-(trifluoromethyl)-1,5,2,4-dioxadithiane 2,2,4,4-tetraoxide
CID 130231783

Frequently Asked Questions

What is the IUPAC name of 1,1,5,5,7,7,11,11-octafluoro-3-(fluoromethoxymethyl)-9-methyl-3,9-bis(trifluoromethyl)-2,4,8,10-tetraoxaspiro[5.5]undecane?
The IUPAC name of 1,1,5,5,7,7,11,11-octafluoro-3-(fluoromethoxymethyl)-9-methyl-3,9-bis(trifluoromethyl)-2,4,8,10-tetraoxaspiro[5.5]undecane (CID 88555411) is 1,1,5,5,7,7,11,11-octafluoro-3-(fluoromethoxymethyl)-9-methyl-3,9-bis(trifluoromethyl)-2,4,8,10-tetraoxaspiro[5.5]undecane.
What is the SMILES notation for 1,1,5,5,7,7,11,11-octafluoro-3-(fluoromethoxymethyl)-9-methyl-3,9-bis(trifluoromethyl)-2,4,8,10-tetraoxaspiro[5.5]undecane?
The canonical SMILES for 1,1,5,5,7,7,11,11-octafluoro-3-(fluoromethoxymethyl)-9-methyl-3,9-bis(trifluoromethyl)-2,4,8,10-tetraoxaspiro[5.5]undecane is CC1(C(F)(F)F)OC(F)(F)C2(C(F)(F)O1)C(F)(F)OC(COCF)(C(F)(F)F)OC2(F)F.
What is the InChIKey of 1,1,5,5,7,7,11,11-octafluoro-3-(fluoromethoxymethyl)-9-methyl-3,9-bis(trifluoromethyl)-2,4,8,10-tetraoxaspiro[5.5]undecane?
The InChIKey is JLBIYRCVCUHRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F15O5/c1-4(7(14,15)16)29-9(20,21)6(10(22,23)30-4)11(24,25)31-5(2-28-3-13,8(17,18)19)32-12(6,26)27/h2-3H2,1H3.
What are the key properties of 1,1,5,5,7,7,11,11-octafluoro-3-(fluoromethoxymethyl)-9-methyl-3,9-bis(trifluoromethyl)-2,4,8,10-tetraoxaspiro[5.5]undecane?
1,1,5,5,7,7,11,11-octafluoro-3-(fluoromethoxymethyl)-9-methyl-3,9-bis(trifluoromethyl)-2,4,8,10-tetraoxaspiro[5.5]undecane has a molecular weight of 516.15 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,5,5,7,7,11,11-octafluoro-3-(fluoromethoxymethyl)-9-methyl-3,9-bis(trifluoromethyl)-2,4,8,10-tetraoxaspiro[5.5]undecane is sourced from PubChem (CID 88555411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).