1-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)-2,3-dimethyl-6-[3,3,3-trifluoro-2-propoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane

C22H30F12O2 — CID 21053313

IUPAC1-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)-2,3-dimethyl-6-[3,3,3-trifluoro-2-propoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
SMILESCCCOC(CC1CC2CC1(C(OCCC)(C(F)(F)F)C(F)(F)F)C(C)C2C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H30F12O2/c1-5-7-35-17(19(23,24)25,20(26,27)28)11-15-9-14-10-16(15,13(4)12(14)3)18(21(29,30)31,22(32,33)34)36-8-6-2/h12-15H,5-11H2,1-4H3
InChIKeyYEFMVLNNLAHKKK-UHFFFAOYSA-N
MW554.46 g/mol
LogP8.25
Rot. Bonds9

About 1-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)-2,3-dimethyl-6-[3,3,3-trifluoro-2-propoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane

1-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)-2,3-dimethyl-6-[3,3,3-trifluoro-2-propoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane (PubChem CID 21053313) has the molecular formula C22H30F12O2 and a molecular weight of 554.46 g/mol. Its IUPAC name is 1-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)-2,3-dimethyl-6-[3,3,3-trifluoro-2-propoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name1-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)-2,3-dimethyl-6-[3,3,3-trifluoro-2-propoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
PubChem CID21053313
Molecular FormulaC22H30F12O2
Molecular Weight554.46 g/mol
Exact Mass554.21
IUPAC Name1-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)-2,3-dimethyl-6-[3,3,3-trifluoro-2-propoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
SMILESCCCOC(CC1CC2CC1(C(OCCC)(C(F)(F)F)C(F)(F)F)C(C)C2C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H30F12O2/c1-5-7-35-17(19(23,24)25,20(26,27)28)11-15-9-14-10-16(15,13(4)12(14)3)18(21(29,30)31,22(32,33)34)36-8-6-2/h12-15H,5-11H2,1-4H3
InChIKeyYEFMVLNNLAHKKK-UHFFFAOYSA-N
XLogP8.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.46
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)-2,3-dimethyl-6-[3,3,3-trifluoro-2-propoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane with MolForge

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Related Compounds

2-[2-[(3,3-Dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane
CID 20756270
2-[1,1,1,3,3,3-Hexafluoro-2-[(2,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxyoxane
CID 20756275
2,5,6-Trimethyl-2-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
CID 20756283
2,3-Dimethyl-5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
CID 20771651
2,2,3-Trifluoro-5,6-dimethyl-3-[4,4,4-trifluoro-3-octoxy-3-(trifluoromethyl)butyl]bicyclo[2.2.1]heptane
CID 20781749
5-[2-Ethoxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane
CID 20781757
[1,1,1,3,3,3-Hexafluoro-2-[[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-yl] acetate
CID 21053298
2-[2,3-Dimethyl-6-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 21053309
1,1,1,3,3,3-Hexafluoro-2-[[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-ol
CID 21053316
7-(2-But-2-ynoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-[2-but-2-ynoxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane
CID 21053329
1,1,1,3,3,3-Hexafluoro-2-[6-[1-hydroperoxy-2-methyl-2-(trifluoromethyl)butyl]-2-bicyclo[2.2.1]heptanyl]propan-2-ol
CID 21063563
[2-[[5,6-Diethyl-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate
CID 21063581

Frequently Asked Questions

What is the IUPAC name of 1-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)-2,3-dimethyl-6-[3,3,3-trifluoro-2-propoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane?
The IUPAC name of 1-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)-2,3-dimethyl-6-[3,3,3-trifluoro-2-propoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane (CID 21053313) is 1-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)-2,3-dimethyl-6-[3,3,3-trifluoro-2-propoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane.
What is the SMILES notation for 1-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)-2,3-dimethyl-6-[3,3,3-trifluoro-2-propoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane?
The canonical SMILES for 1-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)-2,3-dimethyl-6-[3,3,3-trifluoro-2-propoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane is CCCOC(CC1CC2CC1(C(OCCC)(C(F)(F)F)C(F)(F)F)C(C)C2C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)-2,3-dimethyl-6-[3,3,3-trifluoro-2-propoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane?
The InChIKey is YEFMVLNNLAHKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F12O2/c1-5-7-35-17(19(23,24)25,20(26,27)28)11-15-9-14-10-16(15,13(4)12(14)3)18(21(29,30)31,22(32,33)34)36-8-6-2/h12-15H,5-11H2,1-4H3.
What are the key properties of 1-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)-2,3-dimethyl-6-[3,3,3-trifluoro-2-propoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane?
1-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)-2,3-dimethyl-6-[3,3,3-trifluoro-2-propoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane has a molecular weight of 554.46 g/mol, XLogP of 8.25, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)-2,3-dimethyl-6-[3,3,3-trifluoro-2-propoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 21053313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).