1,1,1-trifluoro-N-[2-(hydroxyamino)propan-2-yl]-N-(trifluoromethylsulfonyl)methanesulfonamide

C5H8F6N2O5S2 — CID 126606287

IUPAC1,1,1-trifluoro-N-[2-(hydroxyamino)propan-2-yl]-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCC(C)(NO)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H8F6N2O5S2/c1-3(2,12-14)13(19(15,16)4(6,7)8)20(17,18)5(9,10)11/h12,14H,1-2H3
InChIKeyNZGXOTXHIONEKN-UHFFFAOYSA-N
MW354.25 g/mol
LogP0.70
Rot. Bonds4

About 1,1,1-trifluoro-N-[2-(hydroxyamino)propan-2-yl]-N-(trifluoromethylsulfonyl)methanesulfonamide

1,1,1-trifluoro-N-[2-(hydroxyamino)propan-2-yl]-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 126606287) has the molecular formula C5H8F6N2O5S2 and a molecular weight of 354.25 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[2-(hydroxyamino)propan-2-yl]-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[2-(hydroxyamino)propan-2-yl]-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID126606287
Molecular FormulaC5H8F6N2O5S2
Molecular Weight354.25 g/mol
Exact Mass353.98
IUPAC Name1,1,1-trifluoro-N-[2-(hydroxyamino)propan-2-yl]-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCC(C)(NO)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H8F6N2O5S2/c1-3(2,12-14)13(19(15,16)4(6,7)8)20(17,18)5(9,10)11/h12,14H,1-2H3
InChIKeyNZGXOTXHIONEKN-UHFFFAOYSA-N
XLogP0.70
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-trifluoro-N,N-bis(trimethylstannyl)methanesulfonamide
CID 16693233
N,1,1,1-tetrafluoro-N-methylsulfonylmethanesulfonamide
CID 87434293
N,N-bis(trifluoromethylsulfonyl)sulfamoyl fluoride
CID 142567075
lithium N,N-bis(trifluoromethylsulfonyl)sulfamate
CID 153347503
[2-(hydroxyamino)-2-methylpropyl] trifluoromethanesulfonate
CID 139379245
methyl 4-[methyl(trifluoromethylsulfonyl)amino]butanoate
CID 55208594
trifluoro(methylsulfonyl)methane
CID 11215049
1,1,1-trifluoro-N-[2-(2,2,5,5-tetraphenyl-1,2,5-azadiphospholidine-2,5-diium-1-yl)propan-2-yl]-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 146360674
1,1,1-trifluoro-N-(2-hydroxyethyl)-N-methylmethanesulfonamide
CID 60961276
1,1,1-trifluoro-N-methyl-N-propa-1,2-dienylmethanesulfonamide
CID 139243670
methane;methanesulfonic acid
CID 87535456
N-(1,1-difluoroethylsulfonyl)-1,1-difluoroethanesulfonamide
CID 58312165

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[2-(hydroxyamino)propan-2-yl]-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[2-(hydroxyamino)propan-2-yl]-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 126606287) is 1,1,1-trifluoro-N-[2-(hydroxyamino)propan-2-yl]-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[2-(hydroxyamino)propan-2-yl]-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[2-(hydroxyamino)propan-2-yl]-N-(trifluoromethylsulfonyl)methanesulfonamide is CC(C)(NO)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-[2-(hydroxyamino)propan-2-yl]-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is NZGXOTXHIONEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F6N2O5S2/c1-3(2,12-14)13(19(15,16)4(6,7)8)20(17,18)5(9,10)11/h12,14H,1-2H3.
What are the key properties of 1,1,1-trifluoro-N-[2-(hydroxyamino)propan-2-yl]-N-(trifluoromethylsulfonyl)methanesulfonamide?
1,1,1-trifluoro-N-[2-(hydroxyamino)propan-2-yl]-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 354.25 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[2-(hydroxyamino)propan-2-yl]-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 126606287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).