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

C8H14F6N2O5S2 — CID 154973315

IUPAC1,1,1-trifluoro-N-[3-(hydroxyamino)hexan-3-yl]-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCCC(CC)(NO)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H14F6N2O5S2/c1-3-5-6(4-2,15-17)16(22(18,19)7(9,10)11)23(20,21)8(12,13)14/h15,17H,3-5H2,1-2H3
InChIKeyRQRBANCSGUZKKS-UHFFFAOYSA-N
MW396.33 g/mol
LogP1.87
Rot. Bonds7

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

1,1,1-trifluoro-N-[3-(hydroxyamino)hexan-3-yl]-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 154973315) has the molecular formula C8H14F6N2O5S2 and a molecular weight of 396.33 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[3-(hydroxyamino)hexan-3-yl]-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[3-(hydroxyamino)hexan-3-yl]-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID154973315
Molecular FormulaC8H14F6N2O5S2
Molecular Weight396.33 g/mol
Exact Mass396.02
IUPAC Name1,1,1-trifluoro-N-[3-(hydroxyamino)hexan-3-yl]-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCCC(CC)(NO)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H14F6N2O5S2/c1-3-5-6(4-2,15-17)16(22(18,19)7(9,10)11)23(20,21)8(12,13)14/h15,17H,3-5H2,1-2H3
InChIKeyRQRBANCSGUZKKS-UHFFFAOYSA-N
XLogP1.87
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 51.87
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)hexan-3-yl]-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[3-(hydroxyamino)hexan-3-yl]-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 154973315) is 1,1,1-trifluoro-N-[3-(hydroxyamino)hexan-3-yl]-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[3-(hydroxyamino)hexan-3-yl]-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[3-(hydroxyamino)hexan-3-yl]-N-(trifluoromethylsulfonyl)methanesulfonamide is CCCC(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)hexan-3-yl]-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is RQRBANCSGUZKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F6N2O5S2/c1-3-5-6(4-2,15-17)16(22(18,19)7(9,10)11)23(20,21)8(12,13)14/h15,17H,3-5H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-N-[3-(hydroxyamino)hexan-3-yl]-N-(trifluoromethylsulfonyl)methanesulfonamide?
1,1,1-trifluoro-N-[3-(hydroxyamino)hexan-3-yl]-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 396.33 g/mol, XLogP of 1.87, 7 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)hexan-3-yl]-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 154973315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).