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

C35H60F12O4 — CID 159451098

IUPACtert-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
SMILESC.C.C.C.CC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C.CC1C2CC(CC(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)C(C2)C1C
InChIInChI=1S/C18H26F6O3.C13H18F6O.4CH4/c1-9-10(2)13-7-11(9)6-12(13)8-16(17(19,20)21,18(22,23)24)27-14(25)26-15(3,4)5;1-6-7(2)10-4-8(6)3-9(10)5-11(20,12(14,15)16)13(17,18)19;;;;/h9-13H,6-8H2,1-5H3;6-10,20H,3-5H2,1-2H3;4*1H4
InChIKeyLTJRNQKJRGWQBW-UHFFFAOYSA-N
MW772.84 g/mol
LogP12.82
Rot. Bonds5

About 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

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 (PubChem CID 159451098) has the molecular formula C35H60F12O4 and a molecular weight of 772.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID159451098
Molecular FormulaC35H60F12O4
Molecular Weight772.84 g/mol
Exact Mass772.43
IUPAC Nametert-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
SMILESC.C.C.C.CC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C.CC1C2CC(CC(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)C(C2)C1C
InChIInChI=1S/C18H26F6O3.C13H18F6O.4CH4/c1-9-10(2)13-7-11(9)6-12(13)8-16(17(19,20)21,18(22,23)24)27-14(25)26-15(3,4)5;1-6-7(2)10-4-8(6)3-9(10)5-11(20,12(14,15)16)13(17,18)19;;;;/h9-13H,6-8H2,1-5H3;6-10,20H,3-5H2,1-2H3;4*1H4
InChIKeyLTJRNQKJRGWQBW-UHFFFAOYSA-N
XLogP12.82
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.84
LogP ≤ 512.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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;tert-butyl [2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)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;2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,3-dimethyl-5-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane;5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane
CID 161403149
tert-butyl 6-methyl-5-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 23520742
[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyphosphane
CID 22887496
tert-butyl [1,1,1,3,3,3-hexafluoro-2-[(4-methyl-2-propylcyclopentyl)methyl]propan-2-yl] carbonate;tert-butyl [1,1,1,3,3,3-hexafluoro-2-[(3-methyl-5-propyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]propan-2-yl] carbonate
CID 158262905
tert-butyl [1,1,1-trifluoro-2-(trifluoromethyl)hexan-2-yl] carbonate;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane;2,3-dimethyl-5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane;2-(1-ethoxyethoxy)-1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexane;2-[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxyoxane
CID 90777102
1,1,1,3,3,3-hexafluoro-2-[[5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-ol
CID 59071798
1,1,1,3,3,3-hexafluoro-2-[(6-iodo-5-methyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol
CID 149222725
tert-butyl 2,4-dimethyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]cyclopentane-1-carboxylate
CID 163615215
2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)ethanol;(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methanol;(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxymethanol;tetrakis(2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol);3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propan-1-ol;methane
CID 161443819
bis(2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol);2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methane;methyl 2,2-dimethylbutanoate;methyl 2-methylbutanoate
CID 157372663
tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 91144013

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.C.C.CC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C.CC1C2CC(CC(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)C(C2)C1C.
What is the InChIKey of 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?
The InChIKey is LTJRNQKJRGWQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F6O3.C13H18F6O.4CH4/c1-9-10(2)13-7-11(9)6-12(13)8-16(17(19,20)21,18(22,23)24)27-14(25)26-15(3,4)5;1-6-7(2)10-4-8(6)3-9(10)5-11(20,12(14,15)16)13(17,18)19;;;;/h9-13H,6-8H2,1-5H3;6-10,20H,3-5H2,1-2H3;4*1H4.
What are the key properties of 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?
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 has a molecular weight of 772.84 g/mol, XLogP of 12.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159451098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).