1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfonyl)methanesulfonamide;zinc;hydrate

C7H12F6NO5S2Zn- — CID 162614774

IUPAC1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfonyl)methanesulfonamide;zinc;hydrate
SMILESCC[C-](CC)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.O.[Zn]
InChIInChI=1S/C7H10F6NO4S2.H2O.Zn/c1-3-5(4-2)14(19(15,16)6(8,9)10)20(17,18)7(11,12)13;;/h3-4H2,1-2H3;1H2;/q-1;;
InChIKeyUXQIXQKHQBQNNY-UHFFFAOYSA-N
MW433.69 g/mol
LogP1.51
Rot. Bonds5

About 1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfonyl)methanesulfonamide;zinc;hydrate

1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfonyl)methanesulfonamide;zinc;hydrate (PubChem CID 162614774) has the molecular formula C7H12F6NO5S2Zn- and a molecular weight of 433.69 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfonyl)methanesulfonamide;zinc;hydrate.

Molecular Properties

Compound Name1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfonyl)methanesulfonamide;zinc;hydrate
PubChem CID162614774
Molecular FormulaC7H12F6NO5S2Zn-
Molecular Weight433.69 g/mol
Exact Mass431.94
IUPAC Name1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfonyl)methanesulfonamide;zinc;hydrate
SMILESCC[C-](CC)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.O.[Zn]
InChIInChI=1S/C7H10F6NO4S2.H2O.Zn/c1-3-5(4-2)14(19(15,16)6(8,9)10)20(17,18)7(11,12)13;;/h3-4H2,1-2H3;1H2;/q-1;;
InChIKeyUXQIXQKHQBQNNY-UHFFFAOYSA-N
XLogP1.51
TPSA103.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.69
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfonyl)methanesulfonamide;zinc;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfonyl)methanesulfonamide;zinc;hydrate?
The IUPAC name of 1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfonyl)methanesulfonamide;zinc;hydrate (CID 162614774) is 1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfonyl)methanesulfonamide;zinc;hydrate.
What is the SMILES notation for 1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfonyl)methanesulfonamide;zinc;hydrate?
The canonical SMILES for 1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfonyl)methanesulfonamide;zinc;hydrate is CC[C-](CC)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.O.[Zn].
What is the InChIKey of 1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfonyl)methanesulfonamide;zinc;hydrate?
The InChIKey is UXQIXQKHQBQNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F6NO4S2.H2O.Zn/c1-3-5(4-2)14(19(15,16)6(8,9)10)20(17,18)7(11,12)13;;/h3-4H2,1-2H3;1H2;/q-1;;.
What are the key properties of 1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfonyl)methanesulfonamide;zinc;hydrate?
1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfonyl)methanesulfonamide;zinc;hydrate has a molecular weight of 433.69 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfonyl)methanesulfonamide;zinc;hydrate is sourced from PubChem (CID 162614774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).