ethane;8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane

C11H21F3N2O2S — CID 145332396

IUPACethane;8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane
SMILESCC.O=S(=O)(CCC(F)(F)F)N1C2CCC1CNC2
InChIInChI=1S/C9H15F3N2O2S.C2H6/c10-9(11,12)3-4-17(15,16)14-7-1-2-8(14)6-13-5-7;1-2/h7-8,13H,1-6H2;1-2H3
InChIKeyDBWANTKOSVYXRF-UHFFFAOYSA-N
MW302.36 g/mol
LogP1.73
Rot. Bonds3

About ethane;8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane

ethane;8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane (PubChem CID 145332396) has the molecular formula C11H21F3N2O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is ethane;8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Nameethane;8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane
PubChem CID145332396
Molecular FormulaC11H21F3N2O2S
Molecular Weight302.36 g/mol
Exact Mass302.13
IUPAC Nameethane;8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane
SMILESCC.O=S(=O)(CCC(F)(F)F)N1C2CCC1CNC2
InChIInChI=1S/C9H15F3N2O2S.C2H6/c10-9(11,12)3-4-17(15,16)14-7-1-2-8(14)6-13-5-7;1-2/h7-8,13H,1-6H2;1-2H3
InChIKeyDBWANTKOSVYXRF-UHFFFAOYSA-N
XLogP1.73
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4,4,4-trifluoro-N-(2-methylpiperidin-4-yl)butane-1-sulfonamide
CID 113902909
3-Iodo-8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane
CID 129269396
3-Methyl-8-(4,4,4-trifluorobutylsulfonyl)-3,8-diazabicyclo[3.2.1]octane
CID 129269529
3-Tert-butyl-8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane
CID 137444407
3-Ethyl-8-(4,4,4-trifluorobutylsulfonyl)-3,8-diazabicyclo[3.2.1]octane
CID 137444481
3-(1,1-Difluoroethyl)-1-ethylsulfonylpiperazine
CID 137536927
8-(Trifluoromethylsulfonyl)-3,8-diazabicyclo[3.2.1]octane
CID 139490345
8-(2,2,2-Trifluoroethylsulfonyl)-3,8-diazabicyclo[3.2.1]octane
CID 139490346
3-Propan-2-yl-8-(4,4,4-trifluorobutylsulfonyl)-3,8-diazabicyclo[3.2.1]octane
CID 140929200
2-[(3R)-5,5-difluoropiperidin-3-yl]-5-methyl-1,2-thiazolidine 1,1-dioxide
CID 171523782
2-(5,5-Difluoropiperidin-3-yl)-5-methyl-1,2-thiazolidine 1,1-dioxide
CID 171523824
(5R)-2-[(3R)-5,5-difluoropiperidin-3-yl]-5-methyl-1,2-thiazolidine 1,1-dioxide
CID 171523858

Frequently Asked Questions

What is the IUPAC name of ethane;8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of ethane;8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane (CID 145332396) is ethane;8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for ethane;8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for ethane;8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane is CC.O=S(=O)(CCC(F)(F)F)N1C2CCC1CNC2.
What is the InChIKey of ethane;8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is DBWANTKOSVYXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O2S.C2H6/c10-9(11,12)3-4-17(15,16)14-7-1-2-8(14)6-13-5-7;1-2/h7-8,13H,1-6H2;1-2H3.
What are the key properties of ethane;8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane?
ethane;8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 302.36 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 145332396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).