2,2-difluoro-5,6-dimethyl-3-(3,3,3-trifluoro-2,2-dimethylpropyl)-7-oxabicyclo[2.2.1]heptane;2,3-dimethyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane

C27H39F11O — CID 90788583

IUPAC2,2-difluoro-5,6-dimethyl-3-(3,3,3-trifluoro-2,2-dimethylpropyl)-7-oxabicyclo[2.2.1]heptane;2,3-dimethyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
SMILESCC1C(C)C2OC1C(CC(C)(C)C(F)(F)F)C2(F)F.CC1C2CC(CC(C)(C(F)(F)F)C(F)(F)F)C(C2)C1C
InChIInChI=1S/C14H20F6.C13H19F5O/c1-7-8(2)11-5-9(7)4-10(11)6-12(3,13(15,16)17)14(18,19)20;1-6-7(2)10-12(14,15)8(9(6)19-10)5-11(3,4)13(16,17)18/h7-11H,4-6H2,1-3H3;6-10H,5H2,1-4H3
InChIKeyCABMDKSABNKLNI-UHFFFAOYSA-N
MW588.59 g/mol
LogP9.71
Rot. Bonds4

About 2,2-difluoro-5,6-dimethyl-3-(3,3,3-trifluoro-2,2-dimethylpropyl)-7-oxabicyclo[2.2.1]heptane;2,3-dimethyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane

2,2-difluoro-5,6-dimethyl-3-(3,3,3-trifluoro-2,2-dimethylpropyl)-7-oxabicyclo[2.2.1]heptane;2,3-dimethyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane (PubChem CID 90788583) has the molecular formula C27H39F11O and a molecular weight of 588.59 g/mol. Its IUPAC name is 2,2-difluoro-5,6-dimethyl-3-(3,3,3-trifluoro-2,2-dimethylpropyl)-7-oxabicyclo[2.2.1]heptane;2,3-dimethyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2,2-difluoro-5,6-dimethyl-3-(3,3,3-trifluoro-2,2-dimethylpropyl)-7-oxabicyclo[2.2.1]heptane;2,3-dimethyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
PubChem CID90788583
Molecular FormulaC27H39F11O
Molecular Weight588.59 g/mol
Exact Mass588.28
IUPAC Name2,2-difluoro-5,6-dimethyl-3-(3,3,3-trifluoro-2,2-dimethylpropyl)-7-oxabicyclo[2.2.1]heptane;2,3-dimethyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
SMILESCC1C(C)C2OC1C(CC(C)(C)C(F)(F)F)C2(F)F.CC1C2CC(CC(C)(C(F)(F)F)C(F)(F)F)C(C2)C1C
InChIInChI=1S/C14H20F6.C13H19F5O/c1-7-8(2)11-5-9(7)4-10(11)6-12(3,13(15,16)17)14(18,19)20;1-6-7(2)10-12(14,15)8(9(6)19-10)5-11(3,4)13(16,17)18/h7-11H,4-6H2,1-3H3;6-10H,5H2,1-4H3
InChIKeyCABMDKSABNKLNI-UHFFFAOYSA-N
XLogP9.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.59
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2,2-difluoro-5,6-dimethyl-3-(3,3,3-trifluoro-2,2-dimethylpropyl)-7-oxabicyclo[2.2.1]heptane;2,3-dimethyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane with MolForge

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Related Compounds

4,5-dimethyl-9-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane;ethane
CID 91071116
2,3-dimethyl-5-(3,3,3-trifluoro-2-methyl-2-propan-2-yloxypropyl)bicyclo[2.2.1]heptane
CID 58205815
[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyphosphane
CID 22887496
2,3-dimethyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-7-oxabicyclo[2.2.1]heptane
CID 20770047
3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1-difluoro-2-methylpropan-2-ol
CID 58445668
tert-butyl 2,2-dimethylbutanoate;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 91081182
tert-butyl [2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methane
CID 159451098
1,1,1,3,3,3-hexafluoro-2-[(6-iodo-5-methyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol
CID 149222725
5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2,3-dimethylbicyclo[2.2.1]heptane;5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2,3-dimethyl-7-oxabicyclo[2.2.1]heptane
CID 91198024
2,2-difluoro-3-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
CID 20770026
5-(2-ethylidene-3,3,4,4,5,6-hexamethylhept-5-enyl)-2,3-dimethylbicyclo[2.2.1]heptane
CID 59970602
2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;4-(1-ethylcyclohexyl)oxy-2,3-dimethyl-4-oxobutanoic acid
CID 90861152

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-5,6-dimethyl-3-(3,3,3-trifluoro-2,2-dimethylpropyl)-7-oxabicyclo[2.2.1]heptane;2,3-dimethyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane?
The IUPAC name of 2,2-difluoro-5,6-dimethyl-3-(3,3,3-trifluoro-2,2-dimethylpropyl)-7-oxabicyclo[2.2.1]heptane;2,3-dimethyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane (CID 90788583) is 2,2-difluoro-5,6-dimethyl-3-(3,3,3-trifluoro-2,2-dimethylpropyl)-7-oxabicyclo[2.2.1]heptane;2,3-dimethyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane.
What is the SMILES notation for 2,2-difluoro-5,6-dimethyl-3-(3,3,3-trifluoro-2,2-dimethylpropyl)-7-oxabicyclo[2.2.1]heptane;2,3-dimethyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane?
The canonical SMILES for 2,2-difluoro-5,6-dimethyl-3-(3,3,3-trifluoro-2,2-dimethylpropyl)-7-oxabicyclo[2.2.1]heptane;2,3-dimethyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane is CC1C(C)C2OC1C(CC(C)(C)C(F)(F)F)C2(F)F.CC1C2CC(CC(C)(C(F)(F)F)C(F)(F)F)C(C2)C1C.
What is the InChIKey of 2,2-difluoro-5,6-dimethyl-3-(3,3,3-trifluoro-2,2-dimethylpropyl)-7-oxabicyclo[2.2.1]heptane;2,3-dimethyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane?
The InChIKey is CABMDKSABNKLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F6.C13H19F5O/c1-7-8(2)11-5-9(7)4-10(11)6-12(3,13(15,16)17)14(18,19)20;1-6-7(2)10-12(14,15)8(9(6)19-10)5-11(3,4)13(16,17)18/h7-11H,4-6H2,1-3H3;6-10H,5H2,1-4H3.
What are the key properties of 2,2-difluoro-5,6-dimethyl-3-(3,3,3-trifluoro-2,2-dimethylpropyl)-7-oxabicyclo[2.2.1]heptane;2,3-dimethyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane?
2,2-difluoro-5,6-dimethyl-3-(3,3,3-trifluoro-2,2-dimethylpropyl)-7-oxabicyclo[2.2.1]heptane;2,3-dimethyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane has a molecular weight of 588.59 g/mol, XLogP of 9.71, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-5,6-dimethyl-3-(3,3,3-trifluoro-2,2-dimethylpropyl)-7-oxabicyclo[2.2.1]heptane;2,3-dimethyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 90788583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).