1,1,1-trifluoro-N-(3-hydroxy-2,3-dimethylbutyl)-N-methylsulfonylmethanesulfonamide

C8H16F3NO5S2 — CID 58240400

IUPAC1,1,1-trifluoro-N-(3-hydroxy-2,3-dimethylbutyl)-N-methylsulfonylmethanesulfonamide
SMILESCC(CN(S(C)(=O)=O)S(=O)(=O)C(F)(F)F)C(C)(C)O
InChIInChI=1S/C8H16F3NO5S2/c1-6(7(2,3)13)5-12(18(4,14)15)19(16,17)8(9,10)11/h6,13H,5H2,1-4H3
InChIKeyXACQFMJPBGDGGC-UHFFFAOYSA-N
MW327.35 g/mol
LogP0.50
Rot. Bonds5

About 1,1,1-trifluoro-N-(3-hydroxy-2,3-dimethylbutyl)-N-methylsulfonylmethanesulfonamide

1,1,1-trifluoro-N-(3-hydroxy-2,3-dimethylbutyl)-N-methylsulfonylmethanesulfonamide (PubChem CID 58240400) has the molecular formula C8H16F3NO5S2 and a molecular weight of 327.35 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-(3-hydroxy-2,3-dimethylbutyl)-N-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-(3-hydroxy-2,3-dimethylbutyl)-N-methylsulfonylmethanesulfonamide
PubChem CID58240400
Molecular FormulaC8H16F3NO5S2
Molecular Weight327.35 g/mol
Exact Mass327.04
IUPAC Name1,1,1-trifluoro-N-(3-hydroxy-2,3-dimethylbutyl)-N-methylsulfonylmethanesulfonamide
SMILESCC(CN(S(C)(=O)=O)S(=O)(=O)C(F)(F)F)C(C)(C)O
InChIInChI=1S/C8H16F3NO5S2/c1-6(7(2,3)13)5-12(18(4,14)15)19(16,17)8(9,10)11/h6,13H,5H2,1-4H3
InChIKeyXACQFMJPBGDGGC-UHFFFAOYSA-N
XLogP0.50
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-(3-hydroxy-2,3-dimethylbutyl)-N-methylsulfonylmethanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-(3-hydroxy-2,3-dimethylbutyl)-N-methylsulfonylmethanesulfonamide (CID 58240400) is 1,1,1-trifluoro-N-(3-hydroxy-2,3-dimethylbutyl)-N-methylsulfonylmethanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-(3-hydroxy-2,3-dimethylbutyl)-N-methylsulfonylmethanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-(3-hydroxy-2,3-dimethylbutyl)-N-methylsulfonylmethanesulfonamide is CC(CN(S(C)(=O)=O)S(=O)(=O)C(F)(F)F)C(C)(C)O.
What is the InChIKey of 1,1,1-trifluoro-N-(3-hydroxy-2,3-dimethylbutyl)-N-methylsulfonylmethanesulfonamide?
The InChIKey is XACQFMJPBGDGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3NO5S2/c1-6(7(2,3)13)5-12(18(4,14)15)19(16,17)8(9,10)11/h6,13H,5H2,1-4H3.
What are the key properties of 1,1,1-trifluoro-N-(3-hydroxy-2,3-dimethylbutyl)-N-methylsulfonylmethanesulfonamide?
1,1,1-trifluoro-N-(3-hydroxy-2,3-dimethylbutyl)-N-methylsulfonylmethanesulfonamide has a molecular weight of 327.35 g/mol, XLogP of 0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-(3-hydroxy-2,3-dimethylbutyl)-N-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 58240400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).