N-cyano-1,1,1-trifluoromethanesulfonamide;1-methyl-1-propylpyrrolidin-1-ium

C10H19F3N3O2S+ — CID 158815033

IUPACN-cyano-1,1,1-trifluoromethanesulfonamide;1-methyl-1-propylpyrrolidin-1-ium
SMILESCCC[N+]1(C)CCCC1.N#CNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H18N.C2HF3N2O2S/c1-3-6-9(2)7-4-5-8-9;3-2(4,5)10(8,9)7-1-6/h3-8H2,1-2H3;7H/q+1;
InChIKeyWWIRMUOUPVWOPO-UHFFFAOYSA-N
MW302.34 g/mol
LogP1.54
Rot. Bonds3

About N-cyano-1,1,1-trifluoromethanesulfonamide;1-methyl-1-propylpyrrolidin-1-ium

N-cyano-1,1,1-trifluoromethanesulfonamide;1-methyl-1-propylpyrrolidin-1-ium (PubChem CID 158815033) has the molecular formula C10H19F3N3O2S+ and a molecular weight of 302.34 g/mol. Its IUPAC name is N-cyano-1,1,1-trifluoromethanesulfonamide;1-methyl-1-propylpyrrolidin-1-ium.

Molecular Properties

Compound NameN-cyano-1,1,1-trifluoromethanesulfonamide;1-methyl-1-propylpyrrolidin-1-ium
PubChem CID158815033
Molecular FormulaC10H19F3N3O2S+
Molecular Weight302.34 g/mol
Exact Mass302.11
IUPAC NameN-cyano-1,1,1-trifluoromethanesulfonamide;1-methyl-1-propylpyrrolidin-1-ium
SMILESCCC[N+]1(C)CCCC1.N#CNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H18N.C2HF3N2O2S/c1-3-6-9(2)7-4-5-8-9;3-2(4,5)10(8,9)7-1-6/h3-8H2,1-2H3;7H/q+1;
InChIKeyWWIRMUOUPVWOPO-UHFFFAOYSA-N
XLogP1.54
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyano-1,1,1-trifluoromethanesulfonamide;1-methyl-1-propylpyrrolidin-1-ium?
The IUPAC name of N-cyano-1,1,1-trifluoromethanesulfonamide;1-methyl-1-propylpyrrolidin-1-ium (CID 158815033) is N-cyano-1,1,1-trifluoromethanesulfonamide;1-methyl-1-propylpyrrolidin-1-ium.
What is the SMILES notation for N-cyano-1,1,1-trifluoromethanesulfonamide;1-methyl-1-propylpyrrolidin-1-ium?
The canonical SMILES for N-cyano-1,1,1-trifluoromethanesulfonamide;1-methyl-1-propylpyrrolidin-1-ium is CCC[N+]1(C)CCCC1.N#CNS(=O)(=O)C(F)(F)F.
What is the InChIKey of N-cyano-1,1,1-trifluoromethanesulfonamide;1-methyl-1-propylpyrrolidin-1-ium?
The InChIKey is WWIRMUOUPVWOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N.C2HF3N2O2S/c1-3-6-9(2)7-4-5-8-9;3-2(4,5)10(8,9)7-1-6/h3-8H2,1-2H3;7H/q+1;.
What are the key properties of N-cyano-1,1,1-trifluoromethanesulfonamide;1-methyl-1-propylpyrrolidin-1-ium?
N-cyano-1,1,1-trifluoromethanesulfonamide;1-methyl-1-propylpyrrolidin-1-ium has a molecular weight of 302.34 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-1,1,1-trifluoromethanesulfonamide;1-methyl-1-propylpyrrolidin-1-ium is sourced from PubChem (CID 158815033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).