N-tert-butyl-2,2,2-trifluoroethanesulfonamide

C6H12F3NO2S — CID 21027127

IUPACN-tert-butyl-2,2,2-trifluoroethanesulfonamide
SMILESCC(C)(C)NS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C6H12F3NO2S/c1-5(2,3)10-13(11,12)4-6(7,8)9/h10H,4H2,1-3H3
InChIKeyZMKDMILZWDXREA-UHFFFAOYSA-N
MW219.23 g/mol
LogP1.27
Rot. Bonds2

About N-tert-butyl-2,2,2-trifluoroethanesulfonamide

N-tert-butyl-2,2,2-trifluoroethanesulfonamide (PubChem CID 21027127) has the molecular formula C6H12F3NO2S and a molecular weight of 219.23 g/mol. Its IUPAC name is N-tert-butyl-2,2,2-trifluoroethanesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-2,2,2-trifluoroethanesulfonamide
PubChem CID21027127
Molecular FormulaC6H12F3NO2S
Molecular Weight219.23 g/mol
Exact Mass219.05
IUPAC NameN-tert-butyl-2,2,2-trifluoroethanesulfonamide
SMILESCC(C)(C)NS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C6H12F3NO2S/c1-5(2,3)10-13(11,12)4-6(7,8)9/h10H,4H2,1-3H3
InChIKeyZMKDMILZWDXREA-UHFFFAOYSA-N
XLogP1.27
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.23
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2,2,2-trifluoroethanesulfonamide?
The IUPAC name of N-tert-butyl-2,2,2-trifluoroethanesulfonamide (CID 21027127) is N-tert-butyl-2,2,2-trifluoroethanesulfonamide.
What is the SMILES notation for N-tert-butyl-2,2,2-trifluoroethanesulfonamide?
The canonical SMILES for N-tert-butyl-2,2,2-trifluoroethanesulfonamide is CC(C)(C)NS(=O)(=O)CC(F)(F)F.
What is the InChIKey of N-tert-butyl-2,2,2-trifluoroethanesulfonamide?
The InChIKey is ZMKDMILZWDXREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F3NO2S/c1-5(2,3)10-13(11,12)4-6(7,8)9/h10H,4H2,1-3H3.
What are the key properties of N-tert-butyl-2,2,2-trifluoroethanesulfonamide?
N-tert-butyl-2,2,2-trifluoroethanesulfonamide has a molecular weight of 219.23 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2,2,2-trifluoroethanesulfonamide is sourced from PubChem (CID 21027127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).