1-methyl-4-[2-(trifluoromethylsulfonyl)ethyl]bicyclo[2.2.2]octane

C12H19F3O2S — CID 20755058

IUPAC1-methyl-4-[2-(trifluoromethylsulfonyl)ethyl]bicyclo[2.2.2]octane
SMILESCC12CCC(CCS(=O)(=O)C(F)(F)F)(CC1)CC2
InChIInChI=1S/C12H19F3O2S/c1-10-2-5-11(6-3-10,7-4-10)8-9-18(16,17)12(13,14)15/h2-9H2,1H3
InChIKeyOBWMCIMWAAGFDJ-UHFFFAOYSA-N
MW284.34 g/mol
LogP3.67
Rot. Bonds3

About 1-methyl-4-[2-(trifluoromethylsulfonyl)ethyl]bicyclo[2.2.2]octane

1-methyl-4-[2-(trifluoromethylsulfonyl)ethyl]bicyclo[2.2.2]octane (PubChem CID 20755058) has the molecular formula C12H19F3O2S and a molecular weight of 284.34 g/mol. Its IUPAC name is 1-methyl-4-[2-(trifluoromethylsulfonyl)ethyl]bicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-methyl-4-[2-(trifluoromethylsulfonyl)ethyl]bicyclo[2.2.2]octane
PubChem CID20755058
Molecular FormulaC12H19F3O2S
Molecular Weight284.34 g/mol
Exact Mass284.11
IUPAC Name1-methyl-4-[2-(trifluoromethylsulfonyl)ethyl]bicyclo[2.2.2]octane
SMILESCC12CCC(CCS(=O)(=O)C(F)(F)F)(CC1)CC2
InChIInChI=1S/C12H19F3O2S/c1-10-2-5-11(6-3-10,7-4-10)8-9-18(16,17)12(13,14)15/h2-9H2,1H3
InChIKeyOBWMCIMWAAGFDJ-UHFFFAOYSA-N
XLogP3.67
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Methyl-4-(methylsulfonyl)bicyclo[2.2.2]octane
CID 579277
1-(1,1,2,2,3,3-Hexafluorobutylsulfonylmethyl)adamantane
CID 58122744
1-(2,2-Difluoro-2-methylsulfonylethyl)adamantane
CID 167691325
1-(1,1,2,2-Tetrafluoro-2-methylsulfonylethyl)adamantane
CID 167691326
1-(Trifluoromethylsulfonylmethyl)adamantane
CID 175373173
1-[2-(1,1-Difluoroethylsulfonyl)ethyl]adamantane
CID 157265959
1-[2-(1,1,2,2,3,3-Hexafluorobutylsulfonyl)ethyl]adamantane
CID 157460405
1-(1,1-Difluoroethylsulfonylmethyl)adamantane
CID 157517657
1-Ethylsulfonyl-4-methylbicyclo[2.2.2]octane
CID 91050004
1-Ethylsulfonyl-4-methylbicyclo[2.2.2]octane
CID 91050005

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-(trifluoromethylsulfonyl)ethyl]bicyclo[2.2.2]octane?
The IUPAC name of 1-methyl-4-[2-(trifluoromethylsulfonyl)ethyl]bicyclo[2.2.2]octane (CID 20755058) is 1-methyl-4-[2-(trifluoromethylsulfonyl)ethyl]bicyclo[2.2.2]octane.
What is the SMILES notation for 1-methyl-4-[2-(trifluoromethylsulfonyl)ethyl]bicyclo[2.2.2]octane?
The canonical SMILES for 1-methyl-4-[2-(trifluoromethylsulfonyl)ethyl]bicyclo[2.2.2]octane is CC12CCC(CCS(=O)(=O)C(F)(F)F)(CC1)CC2.
What is the InChIKey of 1-methyl-4-[2-(trifluoromethylsulfonyl)ethyl]bicyclo[2.2.2]octane?
The InChIKey is OBWMCIMWAAGFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O2S/c1-10-2-5-11(6-3-10,7-4-10)8-9-18(16,17)12(13,14)15/h2-9H2,1H3.
What are the key properties of 1-methyl-4-[2-(trifluoromethylsulfonyl)ethyl]bicyclo[2.2.2]octane?
1-methyl-4-[2-(trifluoromethylsulfonyl)ethyl]bicyclo[2.2.2]octane has a molecular weight of 284.34 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-(trifluoromethylsulfonyl)ethyl]bicyclo[2.2.2]octane is sourced from PubChem (CID 20755058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).