N-[2-(tert-butylamino)ethyl]-1,1,1-trifluoromethanesulfonamide

C7H15F3N2O2S — CID 170081663

IUPACN-[2-(tert-butylamino)ethyl]-1,1,1-trifluoromethanesulfonamide
SMILESCC(C)(C)NCCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H15F3N2O2S/c1-6(2,3)11-4-5-12-15(13,14)7(8,9)10/h11-12H,4-5H2,1-3H3
InChIKeyQSGIATWDHQUPAF-UHFFFAOYSA-N
MW248.27 g/mol
LogP0.81
Rot. Bonds4

About N-[2-(tert-butylamino)ethyl]-1,1,1-trifluoromethanesulfonamide

N-[2-(tert-butylamino)ethyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 170081663) has the molecular formula C7H15F3N2O2S and a molecular weight of 248.27 g/mol. Its IUPAC name is N-[2-(tert-butylamino)ethyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)ethyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID170081663
Molecular FormulaC7H15F3N2O2S
Molecular Weight248.27 g/mol
Exact Mass248.08
IUPAC NameN-[2-(tert-butylamino)ethyl]-1,1,1-trifluoromethanesulfonamide
SMILESCC(C)(C)NCCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H15F3N2O2S/c1-6(2,3)11-4-5-12-15(13,14)7(8,9)10/h11-12H,4-5H2,1-3H3
InChIKeyQSGIATWDHQUPAF-UHFFFAOYSA-N
XLogP0.81
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)ethyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[2-(tert-butylamino)ethyl]-1,1,1-trifluoromethanesulfonamide (CID 170081663) is N-[2-(tert-butylamino)ethyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[2-(tert-butylamino)ethyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[2-(tert-butylamino)ethyl]-1,1,1-trifluoromethanesulfonamide is CC(C)(C)NCCNS(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[2-(tert-butylamino)ethyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is QSGIATWDHQUPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15F3N2O2S/c1-6(2,3)11-4-5-12-15(13,14)7(8,9)10/h11-12H,4-5H2,1-3H3.
What are the key properties of N-[2-(tert-butylamino)ethyl]-1,1,1-trifluoromethanesulfonamide?
N-[2-(tert-butylamino)ethyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 248.27 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)ethyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 170081663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).