2-ethyl-5-(2,2,2-trifluoroethylsulfonyl)-2,5-diazabicyclo[2.2.1]heptane

C9H15F3N2O2S — CID 71158443

IUPAC2-ethyl-5-(2,2,2-trifluoroethylsulfonyl)-2,5-diazabicyclo[2.2.1]heptane
SMILESCCN1CC2CC1CN2S(=O)(=O)CC(F)(F)F
InChIInChI=1S/C9H15F3N2O2S/c1-2-13-4-8-3-7(13)5-14(8)17(15,16)6-9(10,11)12/h7-8H,2-6H2,1H3
InChIKeyUALVDDXKRXJAND-UHFFFAOYSA-N
MW272.29 g/mol
LogP0.66
Rot. Bonds3

About 2-ethyl-5-(2,2,2-trifluoroethylsulfonyl)-2,5-diazabicyclo[2.2.1]heptane

2-ethyl-5-(2,2,2-trifluoroethylsulfonyl)-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 71158443) has the molecular formula C9H15F3N2O2S and a molecular weight of 272.29 g/mol. Its IUPAC name is 2-ethyl-5-(2,2,2-trifluoroethylsulfonyl)-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-ethyl-5-(2,2,2-trifluoroethylsulfonyl)-2,5-diazabicyclo[2.2.1]heptane
PubChem CID71158443
Molecular FormulaC9H15F3N2O2S
Molecular Weight272.29 g/mol
Exact Mass272.08
IUPAC Name2-ethyl-5-(2,2,2-trifluoroethylsulfonyl)-2,5-diazabicyclo[2.2.1]heptane
SMILESCCN1CC2CC1CN2S(=O)(=O)CC(F)(F)F
InChIInChI=1S/C9H15F3N2O2S/c1-2-13-4-8-3-7(13)5-14(8)17(15,16)6-9(10,11)12/h7-8H,2-6H2,1H3
InChIKeyUALVDDXKRXJAND-UHFFFAOYSA-N
XLogP0.66
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-Tert-butyl-5-(2,2,2-trifluoroethylsulfonyl)-2,5-diazabicyclo[2.2.1]heptane
CID 58959532
3-Methyl-8-(4,4,4-trifluorobutylsulfonyl)-3,8-diazabicyclo[3.2.1]octane
CID 129269529
3-Ethyl-8-(4,4,4-trifluorobutylsulfonyl)-3,8-diazabicyclo[3.2.1]octane
CID 137444481
3-Propan-2-yl-8-(4,4,4-trifluorobutylsulfonyl)-3,8-diazabicyclo[3.2.1]octane
CID 140929200
(5R)-2-[(3R)-1-chloro-5,5-difluoropiperidin-3-yl]-5-methyl-1,2-thiazolidine 1,1-dioxide
CID 171523928
(1S,4S)-2-methyl-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane
CID 15042107
2-Methyl-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane
CID 22403962
(1S)-2-methyl-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane
CID 45115786
(1R,4R)-2-methyl-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane
CID 54365833
(1S,4S)-2-tert-butyl-5-propan-2-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptane
CID 58801312
2-Tert-butyl-5-propan-2-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptane
CID 58959469
(1S,4S)-2-ethyl-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane
CID 67587023

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-(2,2,2-trifluoroethylsulfonyl)-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of 2-ethyl-5-(2,2,2-trifluoroethylsulfonyl)-2,5-diazabicyclo[2.2.1]heptane (CID 71158443) is 2-ethyl-5-(2,2,2-trifluoroethylsulfonyl)-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-ethyl-5-(2,2,2-trifluoroethylsulfonyl)-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for 2-ethyl-5-(2,2,2-trifluoroethylsulfonyl)-2,5-diazabicyclo[2.2.1]heptane is CCN1CC2CC1CN2S(=O)(=O)CC(F)(F)F.
What is the InChIKey of 2-ethyl-5-(2,2,2-trifluoroethylsulfonyl)-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is UALVDDXKRXJAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O2S/c1-2-13-4-8-3-7(13)5-14(8)17(15,16)6-9(10,11)12/h7-8H,2-6H2,1H3.
What are the key properties of 2-ethyl-5-(2,2,2-trifluoroethylsulfonyl)-2,5-diazabicyclo[2.2.1]heptane?
2-ethyl-5-(2,2,2-trifluoroethylsulfonyl)-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 272.29 g/mol, XLogP of 0.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-(2,2,2-trifluoroethylsulfonyl)-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 71158443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).