2-[2-[(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane

C18H26F6O2 — CID 20756270

IUPAC2-[2-[(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane
SMILESCC1(C)C2CCC(C2)C1CC(OC1CCCCO1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H26F6O2/c1-15(2)12-7-6-11(9-12)13(15)10-16(17(19,20)21,18(22,23)24)26-14-5-3-4-8-25-14/h11-14H,3-10H2,1-2H3
InChIKeyBIHXOBWRUGDGKB-UHFFFAOYSA-N
MW388.39 g/mol
LogP5.86
Rot. Bonds4

About 2-[2-[(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane

2-[2-[(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane (PubChem CID 20756270) has the molecular formula C18H26F6O2 and a molecular weight of 388.39 g/mol. Its IUPAC name is 2-[2-[(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane.

Molecular Properties

Compound Name2-[2-[(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane
PubChem CID20756270
Molecular FormulaC18H26F6O2
Molecular Weight388.39 g/mol
Exact Mass388.18
IUPAC Name2-[2-[(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane
SMILESCC1(C)C2CCC(C2)C1CC(OC1CCCCO1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H26F6O2/c1-15(2)12-7-6-11(9-12)13(15)10-16(17(19,20)21,18(22,23)24)26-14-5-3-4-8-25-14/h11-14H,3-10H2,1-2H3
InChIKeyBIHXOBWRUGDGKB-UHFFFAOYSA-N
XLogP5.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.39
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-[1,1,1,3,3,3-Hexafluoro-2-(nonoxymethoxy)propan-2-yl]-2,3-dimethylbicyclo[2.2.1]heptane
CID 20743880
2-[2-(Ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-fluorobicyclo[2.2.1]heptane
CID 20743916
5-[2-(Cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3-dimethylbicyclo[2.2.1]heptane
CID 20743940
5-[2-(Cyclohexyloxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane
CID 20743941
5-[2-(Ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane
CID 20743942
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
3-[2-(1-Cyclohexyloxy-2,2,2-trifluoroethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,2-dimethylbicyclo[2.2.1]heptane
CID 20756290
3-[2-(1-Ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,2-dimethylbicyclo[2.2.1]heptane
CID 20756291
2-[2-[(5,6-Dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane
CID 20771641
2-[2-(1-Cyclohexyloxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
CID 20771642
2-[3-(Ethoxymethoxy)-4,4,4-trifluoro-3-(trifluoromethyl)butyl]-2,3,3-trifluoro-5,6-dimethylbicyclo[2.2.1]heptane
CID 20781752
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane?
The IUPAC name of 2-[2-[(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane (CID 20756270) is 2-[2-[(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane.
What is the SMILES notation for 2-[2-[(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane?
The canonical SMILES for 2-[2-[(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane is CC1(C)C2CCC(C2)C1CC(OC1CCCCO1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[2-[(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane?
The InChIKey is BIHXOBWRUGDGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F6O2/c1-15(2)12-7-6-11(9-12)13(15)10-16(17(19,20)21,18(22,23)24)26-14-5-3-4-8-25-14/h11-14H,3-10H2,1-2H3.
What are the key properties of 2-[2-[(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane?
2-[2-[(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane has a molecular weight of 388.39 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane is sourced from PubChem (CID 20756270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).