2,2-difluoro-N-(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)-2-(trifluoromethylsulfonylsulfamoyl)acetamide

C13H19F5N2O6S2 — CID 66827340

IUPAC2,2-difluoro-N-(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)-2-(trifluoromethylsulfonylsulfamoyl)acetamide
SMILESCC1(C)C2CC(NC(=O)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)C(C)(O)C1C2
InChIInChI=1S/C13H19F5N2O6S2/c1-10(2)6-4-7(10)11(3,22)8(5-6)19-9(21)12(14,15)27(23,24)20-28(25,26)13(16,17)18/h6-8,20,22H,4-5H2,1-3H3,(H,19,21)
InChIKeyONXBWSKWJNATPE-UHFFFAOYSA-N
MW458.43 g/mol
LogP0.65
Rot. Bonds5

About 2,2-difluoro-N-(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)-2-(trifluoromethylsulfonylsulfamoyl)acetamide

2,2-difluoro-N-(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)-2-(trifluoromethylsulfonylsulfamoyl)acetamide (PubChem CID 66827340) has the molecular formula C13H19F5N2O6S2 and a molecular weight of 458.43 g/mol. Its IUPAC name is 2,2-difluoro-N-(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)-2-(trifluoromethylsulfonylsulfamoyl)acetamide.

Molecular Properties

Compound Name2,2-difluoro-N-(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)-2-(trifluoromethylsulfonylsulfamoyl)acetamide
PubChem CID66827340
Molecular FormulaC13H19F5N2O6S2
Molecular Weight458.43 g/mol
Exact Mass458.06
IUPAC Name2,2-difluoro-N-(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)-2-(trifluoromethylsulfonylsulfamoyl)acetamide
SMILESCC1(C)C2CC(NC(=O)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)C(C)(O)C1C2
InChIInChI=1S/C13H19F5N2O6S2/c1-10(2)6-4-7(10)11(3,22)8(5-6)19-9(21)12(14,15)27(23,24)20-28(25,26)13(16,17)18/h6-8,20,22H,4-5H2,1-3H3,(H,19,21)
InChIKeyONXBWSKWJNATPE-UHFFFAOYSA-N
XLogP0.65
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.43
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)-2-(trifluoromethylsulfonylsulfamoyl)acetamide?
The IUPAC name of 2,2-difluoro-N-(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)-2-(trifluoromethylsulfonylsulfamoyl)acetamide (CID 66827340) is 2,2-difluoro-N-(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)-2-(trifluoromethylsulfonylsulfamoyl)acetamide.
What is the SMILES notation for 2,2-difluoro-N-(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)-2-(trifluoromethylsulfonylsulfamoyl)acetamide?
The canonical SMILES for 2,2-difluoro-N-(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)-2-(trifluoromethylsulfonylsulfamoyl)acetamide is CC1(C)C2CC(NC(=O)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)C(C)(O)C1C2.
What is the InChIKey of 2,2-difluoro-N-(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)-2-(trifluoromethylsulfonylsulfamoyl)acetamide?
The InChIKey is ONXBWSKWJNATPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F5N2O6S2/c1-10(2)6-4-7(10)11(3,22)8(5-6)19-9(21)12(14,15)27(23,24)20-28(25,26)13(16,17)18/h6-8,20,22H,4-5H2,1-3H3,(H,19,21).
What are the key properties of 2,2-difluoro-N-(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)-2-(trifluoromethylsulfonylsulfamoyl)acetamide?
2,2-difluoro-N-(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)-2-(trifluoromethylsulfonylsulfamoyl)acetamide has a molecular weight of 458.43 g/mol, XLogP of 0.65, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)-2-(trifluoromethylsulfonylsulfamoyl)acetamide is sourced from PubChem (CID 66827340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).