N-(2-ethyl-2-hydroxybutyl)-1,1,1-trifluoromethanesulfonamide

C7H14F3NO3S — CID 65113362

IUPACN-(2-ethyl-2-hydroxybutyl)-1,1,1-trifluoromethanesulfonamide
SMILESCCC(O)(CC)CNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H14F3NO3S/c1-3-6(12,4-2)5-11-15(13,14)7(8,9)10/h11-12H,3-5H2,1-2H3
InChIKeyLCVMBSWCZNEZQS-UHFFFAOYSA-N
MW249.25 g/mol
LogP0.98
Rot. Bonds5

About N-(2-ethyl-2-hydroxybutyl)-1,1,1-trifluoromethanesulfonamide

N-(2-ethyl-2-hydroxybutyl)-1,1,1-trifluoromethanesulfonamide (PubChem CID 65113362) has the molecular formula C7H14F3NO3S and a molecular weight of 249.25 g/mol. Its IUPAC name is N-(2-ethyl-2-hydroxybutyl)-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-(2-ethyl-2-hydroxybutyl)-1,1,1-trifluoromethanesulfonamide
PubChem CID65113362
Molecular FormulaC7H14F3NO3S
Molecular Weight249.25 g/mol
Exact Mass249.06
IUPAC NameN-(2-ethyl-2-hydroxybutyl)-1,1,1-trifluoromethanesulfonamide
SMILESCCC(O)(CC)CNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H14F3NO3S/c1-3-6(12,4-2)5-11-15(13,14)7(8,9)10/h11-12H,3-5H2,1-2H3
InChIKeyLCVMBSWCZNEZQS-UHFFFAOYSA-N
XLogP0.98
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-2-hydroxybutyl)-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-(2-ethyl-2-hydroxybutyl)-1,1,1-trifluoromethanesulfonamide (CID 65113362) is N-(2-ethyl-2-hydroxybutyl)-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-(2-ethyl-2-hydroxybutyl)-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-(2-ethyl-2-hydroxybutyl)-1,1,1-trifluoromethanesulfonamide is CCC(O)(CC)CNS(=O)(=O)C(F)(F)F.
What is the InChIKey of N-(2-ethyl-2-hydroxybutyl)-1,1,1-trifluoromethanesulfonamide?
The InChIKey is LCVMBSWCZNEZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14F3NO3S/c1-3-6(12,4-2)5-11-15(13,14)7(8,9)10/h11-12H,3-5H2,1-2H3.
What are the key properties of N-(2-ethyl-2-hydroxybutyl)-1,1,1-trifluoromethanesulfonamide?
N-(2-ethyl-2-hydroxybutyl)-1,1,1-trifluoromethanesulfonamide has a molecular weight of 249.25 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-2-hydroxybutyl)-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 65113362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).