1,1,1-trifluoro-N-[3-(3-prop-2-enylimidazol-1-ium-1-yl)propyl]-N-(trifluoromethylsulfonyl)methanesulfonamide

C11H14F6N3O4S2+ — CID 101463284

IUPAC1,1,1-trifluoro-N-[3-(3-prop-2-enylimidazol-1-ium-1-yl)propyl]-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESC=CCn1cc[n+](CCCN(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C11H14F6N3O4S2/c1-2-4-18-7-8-19(9-18)5-3-6-20(25(21,22)10(12,13)14)26(23,24)11(15,16)17/h2,7-9H,1,3-6H2/q+1
InChIKeyRSWYATOIXZAQRH-UHFFFAOYSA-N
MW430.37 g/mol
LogP1.35
Rot. Bonds8

About 1,1,1-trifluoro-N-[3-(3-prop-2-enylimidazol-1-ium-1-yl)propyl]-N-(trifluoromethylsulfonyl)methanesulfonamide

1,1,1-trifluoro-N-[3-(3-prop-2-enylimidazol-1-ium-1-yl)propyl]-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 101463284) has the molecular formula C11H14F6N3O4S2+ and a molecular weight of 430.37 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[3-(3-prop-2-enylimidazol-1-ium-1-yl)propyl]-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[3-(3-prop-2-enylimidazol-1-ium-1-yl)propyl]-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID101463284
Molecular FormulaC11H14F6N3O4S2+
Molecular Weight430.37 g/mol
Exact Mass430.03
IUPAC Name1,1,1-trifluoro-N-[3-(3-prop-2-enylimidazol-1-ium-1-yl)propyl]-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESC=CCn1cc[n+](CCCN(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C11H14F6N3O4S2/c1-2-4-18-7-8-19(9-18)5-3-6-20(25(21,22)10(12,13)14)26(23,24)11(15,16)17/h2,7-9H,1,3-6H2/q+1
InChIKeyRSWYATOIXZAQRH-UHFFFAOYSA-N
XLogP1.35
TPSA80.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.37
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,2-Dimethyl-3-propylimidazolium bis(trifluoromethylsulfonyl)imide
CID 11750474
1-Hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
CID 10411334
1-Decyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide
CID 12040509
1-Methyl-3-n-octylimidazolium Bis(trifluoromethanesulfonyl)imide
CID 12184591
1-Ethyl-3-methylimidazolium trifluoromethanesulfonate
CID 2758874
1-Butyl-2,3-dimethylimidazolium bis(trifluoromethylsulfonyl)imide
CID 11212667
1-Butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
CID 11258643
1-Ethyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide
CID 11731903
1-Heptyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
CID 12184590
1-Methyl-3-octadecylimidazolium bis(trifluoromethylsulfonyl)imide
CID 46191760
1-Dodecyl-3-methylimidazolium Bis(trifluoromethanesulfonyl)imide
CID 53316407
1-Hexadecyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
CID 60196375

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[3-(3-prop-2-enylimidazol-1-ium-1-yl)propyl]-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[3-(3-prop-2-enylimidazol-1-ium-1-yl)propyl]-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 101463284) is 1,1,1-trifluoro-N-[3-(3-prop-2-enylimidazol-1-ium-1-yl)propyl]-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[3-(3-prop-2-enylimidazol-1-ium-1-yl)propyl]-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[3-(3-prop-2-enylimidazol-1-ium-1-yl)propyl]-N-(trifluoromethylsulfonyl)methanesulfonamide is C=CCn1cc[n+](CCCN(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of 1,1,1-trifluoro-N-[3-(3-prop-2-enylimidazol-1-ium-1-yl)propyl]-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is RSWYATOIXZAQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F6N3O4S2/c1-2-4-18-7-8-19(9-18)5-3-6-20(25(21,22)10(12,13)14)26(23,24)11(15,16)17/h2,7-9H,1,3-6H2/q+1.
What are the key properties of 1,1,1-trifluoro-N-[3-(3-prop-2-enylimidazol-1-ium-1-yl)propyl]-N-(trifluoromethylsulfonyl)methanesulfonamide?
1,1,1-trifluoro-N-[3-(3-prop-2-enylimidazol-1-ium-1-yl)propyl]-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 430.37 g/mol, XLogP of 1.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[3-(3-prop-2-enylimidazol-1-ium-1-yl)propyl]-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 101463284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).