1,1,1-trifluoro-N-(1-hydroxy-3-methylbutan-2-yl)methanesulfonamide

C6H12F3NO3S — CID 79020476

IUPAC1,1,1-trifluoro-N-(1-hydroxy-3-methylbutan-2-yl)methanesulfonamide
SMILESCC(C)C(CO)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H12F3NO3S/c1-4(2)5(3-11)10-14(12,13)6(7,8)9/h4-5,10-11H,3H2,1-2H3
InChIKeyNUPJECVQKCKIGL-UHFFFAOYSA-N
MW235.23 g/mol
LogP0.44
Rot. Bonds4

About 1,1,1-trifluoro-N-(1-hydroxy-3-methylbutan-2-yl)methanesulfonamide

1,1,1-trifluoro-N-(1-hydroxy-3-methylbutan-2-yl)methanesulfonamide (PubChem CID 79020476) has the molecular formula C6H12F3NO3S and a molecular weight of 235.23 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-(1-hydroxy-3-methylbutan-2-yl)methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-(1-hydroxy-3-methylbutan-2-yl)methanesulfonamide
PubChem CID79020476
Molecular FormulaC6H12F3NO3S
Molecular Weight235.23 g/mol
Exact Mass235.05
IUPAC Name1,1,1-trifluoro-N-(1-hydroxy-3-methylbutan-2-yl)methanesulfonamide
SMILESCC(C)C(CO)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H12F3NO3S/c1-4(2)5(3-11)10-14(12,13)6(7,8)9/h4-5,10-11H,3H2,1-2H3
InChIKeyNUPJECVQKCKIGL-UHFFFAOYSA-N
XLogP0.44
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.23
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-(1-hydroxy-3-methylbutan-2-yl)methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-(1-hydroxy-3-methylbutan-2-yl)methanesulfonamide (CID 79020476) is 1,1,1-trifluoro-N-(1-hydroxy-3-methylbutan-2-yl)methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-(1-hydroxy-3-methylbutan-2-yl)methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-(1-hydroxy-3-methylbutan-2-yl)methanesulfonamide is CC(C)C(CO)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-(1-hydroxy-3-methylbutan-2-yl)methanesulfonamide?
The InChIKey is NUPJECVQKCKIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F3NO3S/c1-4(2)5(3-11)10-14(12,13)6(7,8)9/h4-5,10-11H,3H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-N-(1-hydroxy-3-methylbutan-2-yl)methanesulfonamide?
1,1,1-trifluoro-N-(1-hydroxy-3-methylbutan-2-yl)methanesulfonamide has a molecular weight of 235.23 g/mol, XLogP of 0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-(1-hydroxy-3-methylbutan-2-yl)methanesulfonamide is sourced from PubChem (CID 79020476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).