1-(1-methylpyrrolidin-1-ium-1-yl)-N-(2,2,2-trifluoroethyl)methanesulfonamide

C8H16F3N2O2S+ — CID 157046060

IUPAC1-(1-methylpyrrolidin-1-ium-1-yl)-N-(2,2,2-trifluoroethyl)methanesulfonamide
SMILESC[N+]1(CS(=O)(=O)NCC(F)(F)F)CCCC1
InChIInChI=1S/C8H16F3N2O2S/c1-13(4-2-3-5-13)7-16(14,15)12-6-8(9,10)11/h12H,2-7H2,1H3/q+1
InChIKeyHULOHSMZGRRWEW-UHFFFAOYSA-N
MW261.29 g/mol
LogP0.67
Rot. Bonds4

About 1-(1-methylpyrrolidin-1-ium-1-yl)-N-(2,2,2-trifluoroethyl)methanesulfonamide

1-(1-methylpyrrolidin-1-ium-1-yl)-N-(2,2,2-trifluoroethyl)methanesulfonamide (PubChem CID 157046060) has the molecular formula C8H16F3N2O2S+ and a molecular weight of 261.29 g/mol. Its IUPAC name is 1-(1-methylpyrrolidin-1-ium-1-yl)-N-(2,2,2-trifluoroethyl)methanesulfonamide.

Molecular Properties

Compound Name1-(1-methylpyrrolidin-1-ium-1-yl)-N-(2,2,2-trifluoroethyl)methanesulfonamide
PubChem CID157046060
Molecular FormulaC8H16F3N2O2S+
Molecular Weight261.29 g/mol
Exact Mass261.09
IUPAC Name1-(1-methylpyrrolidin-1-ium-1-yl)-N-(2,2,2-trifluoroethyl)methanesulfonamide
SMILESC[N+]1(CS(=O)(=O)NCC(F)(F)F)CCCC1
InChIInChI=1S/C8H16F3N2O2S/c1-13(4-2-3-5-13)7-16(14,15)12-6-8(9,10)11/h12H,2-7H2,1H3/q+1
InChIKeyHULOHSMZGRRWEW-UHFFFAOYSA-N
XLogP0.67
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrrolidin-1-ium-1-yl)-N-(2,2,2-trifluoroethyl)methanesulfonamide?
The IUPAC name of 1-(1-methylpyrrolidin-1-ium-1-yl)-N-(2,2,2-trifluoroethyl)methanesulfonamide (CID 157046060) is 1-(1-methylpyrrolidin-1-ium-1-yl)-N-(2,2,2-trifluoroethyl)methanesulfonamide.
What is the SMILES notation for 1-(1-methylpyrrolidin-1-ium-1-yl)-N-(2,2,2-trifluoroethyl)methanesulfonamide?
The canonical SMILES for 1-(1-methylpyrrolidin-1-ium-1-yl)-N-(2,2,2-trifluoroethyl)methanesulfonamide is C[N+]1(CS(=O)(=O)NCC(F)(F)F)CCCC1.
What is the InChIKey of 1-(1-methylpyrrolidin-1-ium-1-yl)-N-(2,2,2-trifluoroethyl)methanesulfonamide?
The InChIKey is HULOHSMZGRRWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3N2O2S/c1-13(4-2-3-5-13)7-16(14,15)12-6-8(9,10)11/h12H,2-7H2,1H3/q+1.
What are the key properties of 1-(1-methylpyrrolidin-1-ium-1-yl)-N-(2,2,2-trifluoroethyl)methanesulfonamide?
1-(1-methylpyrrolidin-1-ium-1-yl)-N-(2,2,2-trifluoroethyl)methanesulfonamide has a molecular weight of 261.29 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrrolidin-1-ium-1-yl)-N-(2,2,2-trifluoroethyl)methanesulfonamide is sourced from PubChem (CID 157046060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).