(1S,5R)-3,8-bis(trifluoromethylsulfonyl)-3,8-diazabicyclo[3.2.1]octane

C8H10F6N2O4S2 — CID 102368995

IUPAC(1S,5R)-3,8-bis(trifluoromethylsulfonyl)-3,8-diazabicyclo[3.2.1]octane
SMILESO=S(=O)(N1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H10F6N2O4S2/c9-7(10,11)21(17,18)15-3-5-1-2-6(4-15)16(5)22(19,20)8(12,13)14/h5-6H,1-4H2/t5-,6+
InChIKeySFWBVCWTIFTFBY-OLQVQODUSA-N
MW376.30 g/mol
LogP0.83
Rot. Bonds2

About (1S,5R)-3,8-bis(trifluoromethylsulfonyl)-3,8-diazabicyclo[3.2.1]octane

(1S,5R)-3,8-bis(trifluoromethylsulfonyl)-3,8-diazabicyclo[3.2.1]octane (PubChem CID 102368995) has the molecular formula C8H10F6N2O4S2 and a molecular weight of 376.30 g/mol. Its IUPAC name is (1S,5R)-3,8-bis(trifluoromethylsulfonyl)-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5R)-3,8-bis(trifluoromethylsulfonyl)-3,8-diazabicyclo[3.2.1]octane
PubChem CID102368995
Molecular FormulaC8H10F6N2O4S2
Molecular Weight376.30 g/mol
Exact Mass376.00
IUPAC Name(1S,5R)-3,8-bis(trifluoromethylsulfonyl)-3,8-diazabicyclo[3.2.1]octane
SMILESO=S(=O)(N1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H10F6N2O4S2/c9-7(10,11)21(17,18)15-3-5-1-2-6(4-15)16(5)22(19,20)8(12,13)14/h5-6H,1-4H2/t5-,6+
InChIKeySFWBVCWTIFTFBY-OLQVQODUSA-N
XLogP0.83
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.30
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3,8-bis(trifluoromethylsulfonyl)-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of (1S,5R)-3,8-bis(trifluoromethylsulfonyl)-3,8-diazabicyclo[3.2.1]octane (CID 102368995) is (1S,5R)-3,8-bis(trifluoromethylsulfonyl)-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5R)-3,8-bis(trifluoromethylsulfonyl)-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5R)-3,8-bis(trifluoromethylsulfonyl)-3,8-diazabicyclo[3.2.1]octane is O=S(=O)(N1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of (1S,5R)-3,8-bis(trifluoromethylsulfonyl)-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is SFWBVCWTIFTFBY-OLQVQODUSA-N. The full InChI is InChI=1S/C8H10F6N2O4S2/c9-7(10,11)21(17,18)15-3-5-1-2-6(4-15)16(5)22(19,20)8(12,13)14/h5-6H,1-4H2/t5-,6+.
What are the key properties of (1S,5R)-3,8-bis(trifluoromethylsulfonyl)-3,8-diazabicyclo[3.2.1]octane?
(1S,5R)-3,8-bis(trifluoromethylsulfonyl)-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 376.30 g/mol, XLogP of 0.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3,8-bis(trifluoromethylsulfonyl)-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 102368995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).