N-[(1-ethylpyrrolidin-1-ium-1-yl)methyl]-1,1,1-trifluoromethanesulfonamide

C8H16F3N2O2S+ — CID 157046046

IUPACN-[(1-ethylpyrrolidin-1-ium-1-yl)methyl]-1,1,1-trifluoromethanesulfonamide
SMILESCC[N+]1(CNS(=O)(=O)C(F)(F)F)CCCC1
InChIInChI=1S/C8H16F3N2O2S/c1-2-13(5-3-4-6-13)7-12-16(14,15)8(9,10)11/h12H,2-7H2,1H3/q+1
InChIKeyWDMJHPLLTIHCPW-UHFFFAOYSA-N
MW261.29 g/mol
LogP1.01
Rot. Bonds4

About N-[(1-ethylpyrrolidin-1-ium-1-yl)methyl]-1,1,1-trifluoromethanesulfonamide

N-[(1-ethylpyrrolidin-1-ium-1-yl)methyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 157046046) has the molecular formula C8H16F3N2O2S+ and a molecular weight of 261.29 g/mol. Its IUPAC name is N-[(1-ethylpyrrolidin-1-ium-1-yl)methyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[(1-ethylpyrrolidin-1-ium-1-yl)methyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID157046046
Molecular FormulaC8H16F3N2O2S+
Molecular Weight261.29 g/mol
Exact Mass261.09
IUPAC NameN-[(1-ethylpyrrolidin-1-ium-1-yl)methyl]-1,1,1-trifluoromethanesulfonamide
SMILESCC[N+]1(CNS(=O)(=O)C(F)(F)F)CCCC1
InChIInChI=1S/C8H16F3N2O2S/c1-2-13(5-3-4-6-13)7-12-16(14,15)8(9,10)11/h12H,2-7H2,1H3/q+1
InChIKeyWDMJHPLLTIHCPW-UHFFFAOYSA-N
XLogP1.01
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 ≤ 51.01
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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Related Compounds

1-methyl-1-propylpiperidin-1-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 170920743
1-butyl-1-ethylpiperidin-1-ium;methanesulfonic acid
CID 175583756
1-(trifluoromethylsulfonylamino)butan-2-yl propanoate
CID 90142807
bis(trifluoromethylsulfonyl)azanide;1,1-dipropylpyrrolidin-1-ium
CID 140880035
methyl 2-(1-ethylpiperidin-1-ium-1-yl)acetate
CID 89110280
1,1-diethylpyrrolidin-1-ium tetrafluoroborate
CID 23156701
N-cyano-1,1,1-trifluoromethanesulfonamide;1-methyl-1-propylpyrrolidin-1-ium
CID 158815033
3-methyl-4-(trifluoromethylsulfonylamino)butanoic acid
CID 81066675
N-(2,2-difluoropentyl)-1,1,1-trifluoromethanesulfonamide
CID 165009901
1-butyl-1-pentylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615902
1-octyl-1-propylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 171615409
1,1,1-trifluoro-N-[(1-hydroxycyclopentyl)methyl]methanesulfonamide
CID 65113106

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrolidin-1-ium-1-yl)methyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[(1-ethylpyrrolidin-1-ium-1-yl)methyl]-1,1,1-trifluoromethanesulfonamide (CID 157046046) is N-[(1-ethylpyrrolidin-1-ium-1-yl)methyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[(1-ethylpyrrolidin-1-ium-1-yl)methyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[(1-ethylpyrrolidin-1-ium-1-yl)methyl]-1,1,1-trifluoromethanesulfonamide is CC[N+]1(CNS(=O)(=O)C(F)(F)F)CCCC1.
What is the InChIKey of N-[(1-ethylpyrrolidin-1-ium-1-yl)methyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is WDMJHPLLTIHCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3N2O2S/c1-2-13(5-3-4-6-13)7-12-16(14,15)8(9,10)11/h12H,2-7H2,1H3/q+1.
What are the key properties of N-[(1-ethylpyrrolidin-1-ium-1-yl)methyl]-1,1,1-trifluoromethanesulfonamide?
N-[(1-ethylpyrrolidin-1-ium-1-yl)methyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 261.29 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrolidin-1-ium-1-yl)methyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 157046046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).