3-propan-2-yl-8-(4,4,4-trifluorobutylsulfonyl)-3,8-diazabicyclo[3.2.1]octane

C13H23F3N2O2S — CID 140929200

IUPAC3-propan-2-yl-8-(4,4,4-trifluorobutylsulfonyl)-3,8-diazabicyclo[3.2.1]octane
SMILESCC(C)N1CC2CCC(C1)N2S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C13H23F3N2O2S/c1-10(2)17-8-11-4-5-12(9-17)18(11)21(19,20)7-3-6-13(14,15)16/h10-12H,3-9H2,1-2H3
InChIKeyAPYBVAFTSGPDIG-UHFFFAOYSA-N
MW328.40 g/mol
LogP2.22
Rot. Bonds5

About 3-propan-2-yl-8-(4,4,4-trifluorobutylsulfonyl)-3,8-diazabicyclo[3.2.1]octane

3-propan-2-yl-8-(4,4,4-trifluorobutylsulfonyl)-3,8-diazabicyclo[3.2.1]octane (PubChem CID 140929200) has the molecular formula C13H23F3N2O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is 3-propan-2-yl-8-(4,4,4-trifluorobutylsulfonyl)-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-propan-2-yl-8-(4,4,4-trifluorobutylsulfonyl)-3,8-diazabicyclo[3.2.1]octane
PubChem CID140929200
Molecular FormulaC13H23F3N2O2S
Molecular Weight328.40 g/mol
Exact Mass328.14
IUPAC Name3-propan-2-yl-8-(4,4,4-trifluorobutylsulfonyl)-3,8-diazabicyclo[3.2.1]octane
SMILESCC(C)N1CC2CCC(C1)N2S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C13H23F3N2O2S/c1-10(2)17-8-11-4-5-12(9-17)18(11)21(19,20)7-3-6-13(14,15)16/h10-12H,3-9H2,1-2H3
InChIKeyAPYBVAFTSGPDIG-UHFFFAOYSA-N
XLogP2.22
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-propan-2-yl-8-(4,4,4-trifluorobutylsulfonyl)-3,8-diazabicyclo[3.2.1]octane with MolForge

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Related Compounds

2-Butyl-4-piperidin-1-yl-1,2-thiazolidine 1,1-dioxide
CID 51359858
8-Methylsulfonyl-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane
CID 134379972
Sdccgsbi-0662591.P001
CID 134791064
2-Ethyl-5-(2,2,2-trifluoroethylsulfonyl)-2,5-diazabicyclo[2.2.1]heptane
CID 71158443
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
8-(2,2,2-Trifluoroethylsulfonyl)-3,8-diazabicyclo[3.2.1]octane
CID 139490346
Ethane;8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane
CID 145332396
(5R)-2-[(3R)-1-chloro-5,5-difluoropiperidin-3-yl]-5-methyl-1,2-thiazolidine 1,1-dioxide
CID 171523928
(2R,6S)-2-fluoro-6-methyl-1-(2-pyrrolidin-1-ylethylsulfonyl)piperidine
CID 173833594

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-8-(4,4,4-trifluorobutylsulfonyl)-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of 3-propan-2-yl-8-(4,4,4-trifluorobutylsulfonyl)-3,8-diazabicyclo[3.2.1]octane (CID 140929200) is 3-propan-2-yl-8-(4,4,4-trifluorobutylsulfonyl)-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 3-propan-2-yl-8-(4,4,4-trifluorobutylsulfonyl)-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for 3-propan-2-yl-8-(4,4,4-trifluorobutylsulfonyl)-3,8-diazabicyclo[3.2.1]octane is CC(C)N1CC2CCC(C1)N2S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 3-propan-2-yl-8-(4,4,4-trifluorobutylsulfonyl)-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is APYBVAFTSGPDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O2S/c1-10(2)17-8-11-4-5-12(9-17)18(11)21(19,20)7-3-6-13(14,15)16/h10-12H,3-9H2,1-2H3.
What are the key properties of 3-propan-2-yl-8-(4,4,4-trifluorobutylsulfonyl)-3,8-diazabicyclo[3.2.1]octane?
3-propan-2-yl-8-(4,4,4-trifluorobutylsulfonyl)-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 328.40 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-8-(4,4,4-trifluorobutylsulfonyl)-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 140929200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).