tert-butyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate

C34H51F9O4 — CID 91197110

IUPACtert-butyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate
SMILESCC1C2CC(C1C)C(CC1CC3CC1C(C(=O)OC(C)(C)C)(C(F)(F)F)C3)(C(F)(F)F)C2.CCC(C)(C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C24H34F6O2.C10H17F3O2/c1-12-13(2)17-8-15(12)10-21(17,23(25,26)27)11-16-6-14-7-18(16)22(9-14,24(28,29)30)19(31)32-20(3,4)5;1-6-9(5,10(11,12)13)7(14)15-8(2,3)4/h12-18H,6-11H2,1-5H3;6H2,1-5H3
InChIKeyBZCMGPPQURGKKX-UHFFFAOYSA-N
MW694.76 g/mol
LogP10.48
Rot. Bonds5

About tert-butyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate

tert-butyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 91197110) has the molecular formula C34H51F9O4 and a molecular weight of 694.76 g/mol. Its IUPAC name is tert-butyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Nametert-butyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID91197110
Molecular FormulaC34H51F9O4
Molecular Weight694.76 g/mol
Exact Mass694.36
IUPAC Nametert-butyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate
SMILESCC1C2CC(C1C)C(CC1CC3CC1C(C(=O)OC(C)(C)C)(C(F)(F)F)C3)(C(F)(F)F)C2.CCC(C)(C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C24H34F6O2.C10H17F3O2/c1-12-13(2)17-8-15(12)10-21(17,23(25,26)27)11-16-6-14-7-18(16)22(9-14,24(28,29)30)19(31)32-20(3,4)5;1-6-9(5,10(11,12)13)7(14)15-8(2,3)4/h12-18H,6-11H2,1-5H3;6H2,1-5H3
InChIKeyBZCMGPPQURGKKX-UHFFFAOYSA-N
XLogP10.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.76
LogP ≤ 510.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate with MolForge

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Related Compounds

tert-butyl 6-[dimethoxy(methyl)silyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 59734884
[4,4,4-trifluoro-3,3-bis(trifluoromethyl)butyl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 59203933
[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 4-ethyl-2,3,6-trimethylbicyclo[3.2.1]octane-6-carboxylate
CID 118227725
tert-butyl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;triethoxy(methyl)silane
CID 160615125
[1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
CID 21020813
2-(3-hydroxy-1-adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
CID 21063578
butan-2-yloxycyclohexane;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate
CID 169429935
1-butan-2-yl-3,5-bis(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)benzene;tert-butyl 5-methyl-6-[3,3,3-trifluoro-2-[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl]oxycarbonyl-2-methylpropyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] 4-[1-adamantyl(hydroperoxy)methyl]-2-methyl-2,4-bis(trifluoromethyl)hexanoate;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate;methyl 5-methyl-6-[3,3,3-trifluoro-2-[1,1,1,3,3,3-hexafluoro-2-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl]oxycarbonyl-2-methylpropyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 90989979
[4-[1-adamantyl(hydroperoxy)methyl]-1,1,1-trifluoro-2-methyl-4-(trifluoromethyl)hexan-2-yl] 3,3,3-trifluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]-2-(trifluoromethyl)propanoate;tert-butyl 5-methyl-6-[3,3,3-trifluoro-2-[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl]oxycarbonyl-2-methylpropyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-[[6-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-3,3,3-trifluoro-2-methylpropanoate
CID 91157683
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-methyl-2-(trifluoromethyl)butanoate;2,2,4-trimethylhexane
CID 169428052
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 91393952

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of tert-butyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate (CID 91197110) is tert-butyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for tert-butyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for tert-butyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate is CC1C2CC(C1C)C(CC1CC3CC1C(C(=O)OC(C)(C)C)(C(F)(F)F)C3)(C(F)(F)F)C2.CCC(C)(C(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of tert-butyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is BZCMGPPQURGKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F6O2.C10H17F3O2/c1-12-13(2)17-8-15(12)10-21(17,23(25,26)27)11-16-6-14-7-18(16)22(9-14,24(28,29)30)19(31)32-20(3,4)5;1-6-9(5,10(11,12)13)7(14)15-8(2,3)4/h12-18H,6-11H2,1-5H3;6H2,1-5H3.
What are the key properties of tert-butyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate?
tert-butyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 694.76 g/mol, XLogP of 10.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 91197110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).