N-(trifluoromethylsulfonyl)methanamine oxide

C2H4F3NO3S — CID 163742958

IUPACN-(trifluoromethylsulfonyl)methanamine oxide
SMILESC[NH+]([O-])S(=O)(=O)C(F)(F)F
InChIInChI=1S/C2H4F3NO3S/c1-6(7)10(8,9)2(3,4)5/h6H,1H3
InChIKeyLJJLNNAUVZAHNG-UHFFFAOYSA-N
MW179.12 g/mol
LogP-1.15
Rot. Bonds1

About N-(trifluoromethylsulfonyl)methanamine oxide

N-(trifluoromethylsulfonyl)methanamine oxide (PubChem CID 163742958) has the molecular formula C2H4F3NO3S and a molecular weight of 179.12 g/mol. Its IUPAC name is N-(trifluoromethylsulfonyl)methanamine oxide.

Molecular Properties

Compound NameN-(trifluoromethylsulfonyl)methanamine oxide
PubChem CID163742958
Molecular FormulaC2H4F3NO3S
Molecular Weight179.12 g/mol
Exact Mass178.99
IUPAC NameN-(trifluoromethylsulfonyl)methanamine oxide
SMILESC[NH+]([O-])S(=O)(=O)C(F)(F)F
InChIInChI=1S/C2H4F3NO3S/c1-6(7)10(8,9)2(3,4)5/h6H,1H3
InChIKeyLJJLNNAUVZAHNG-UHFFFAOYSA-N
XLogP-1.15
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.12
LogP ≤ 5-1.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(trifluoromethylsulfonyl)methanamine oxide?
The IUPAC name of N-(trifluoromethylsulfonyl)methanamine oxide (CID 163742958) is N-(trifluoromethylsulfonyl)methanamine oxide.
What is the SMILES notation for N-(trifluoromethylsulfonyl)methanamine oxide?
The canonical SMILES for N-(trifluoromethylsulfonyl)methanamine oxide is C[NH+]([O-])S(=O)(=O)C(F)(F)F.
What is the InChIKey of N-(trifluoromethylsulfonyl)methanamine oxide?
The InChIKey is LJJLNNAUVZAHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4F3NO3S/c1-6(7)10(8,9)2(3,4)5/h6H,1H3.
What are the key properties of N-(trifluoromethylsulfonyl)methanamine oxide?
N-(trifluoromethylsulfonyl)methanamine oxide has a molecular weight of 179.12 g/mol, XLogP of -1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(trifluoromethylsulfonyl)methanamine oxide is sourced from PubChem (CID 163742958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).