1,1,1-trifluoro-N-[3-(hydroxyamino)pentan-3-yl]-N-(trifluoromethylsulfonyl)methanesulfonamide

C7H12F6N2O5S2 — CID 126606272

IUPAC1,1,1-trifluoro-N-[3-(hydroxyamino)pentan-3-yl]-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCC(CC)(NO)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H12F6N2O5S2/c1-3-5(4-2,14-16)15(21(17,18)6(8,9)10)22(19,20)7(11,12)13/h14,16H,3-4H2,1-2H3
InChIKeyWWKLSWLMLMOHTR-UHFFFAOYSA-N
MW382.30 g/mol
LogP1.48
Rot. Bonds6

About 1,1,1-trifluoro-N-[3-(hydroxyamino)pentan-3-yl]-N-(trifluoromethylsulfonyl)methanesulfonamide

1,1,1-trifluoro-N-[3-(hydroxyamino)pentan-3-yl]-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 126606272) has the molecular formula C7H12F6N2O5S2 and a molecular weight of 382.30 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[3-(hydroxyamino)pentan-3-yl]-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[3-(hydroxyamino)pentan-3-yl]-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID126606272
Molecular FormulaC7H12F6N2O5S2
Molecular Weight382.30 g/mol
Exact Mass382.01
IUPAC Name1,1,1-trifluoro-N-[3-(hydroxyamino)pentan-3-yl]-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCC(CC)(NO)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H12F6N2O5S2/c1-3-5(4-2,14-16)15(21(17,18)6(8,9)10)22(19,20)7(11,12)13/h14,16H,3-4H2,1-2H3
InChIKeyWWKLSWLMLMOHTR-UHFFFAOYSA-N
XLogP1.48
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 51.48
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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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[3-(hydroxyamino)pentan-3-yl]-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[3-(hydroxyamino)pentan-3-yl]-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 126606272) is 1,1,1-trifluoro-N-[3-(hydroxyamino)pentan-3-yl]-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[3-(hydroxyamino)pentan-3-yl]-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[3-(hydroxyamino)pentan-3-yl]-N-(trifluoromethylsulfonyl)methanesulfonamide is CCC(CC)(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-[3-(hydroxyamino)pentan-3-yl]-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is WWKLSWLMLMOHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F6N2O5S2/c1-3-5(4-2,14-16)15(21(17,18)6(8,9)10)22(19,20)7(11,12)13/h14,16H,3-4H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-N-[3-(hydroxyamino)pentan-3-yl]-N-(trifluoromethylsulfonyl)methanesulfonamide?
1,1,1-trifluoro-N-[3-(hydroxyamino)pentan-3-yl]-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 382.30 g/mol, XLogP of 1.48, 6 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-[3-(hydroxyamino)pentan-3-yl]-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 126606272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).