1-butyl-3-methylpyridin-1-ium;2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide

C13H17F6N2O3S+ — CID 87208294

IUPAC1-butyl-3-methylpyridin-1-ium;2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide
SMILESCCCC[n+]1cccc(C)c1.O=C(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H16N.C3HF6NO3S/c1-3-4-7-11-8-5-6-10(2)9-11;4-2(5,6)1(11)10-14(12,13)3(7,8)9/h5-6,8-9H,3-4,7H2,1-2H3;(H,10,11)/q+1;
InChIKeyVWRPMASNDUMPEH-UHFFFAOYSA-N
MW395.35 g/mol
LogP2.60
Rot. Bonds4

About 1-butyl-3-methylpyridin-1-ium;2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide

1-butyl-3-methylpyridin-1-ium;2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide (PubChem CID 87208294) has the molecular formula C13H17F6N2O3S+ and a molecular weight of 395.35 g/mol. Its IUPAC name is 1-butyl-3-methylpyridin-1-ium;2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide.

Molecular Properties

Compound Name1-butyl-3-methylpyridin-1-ium;2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide
PubChem CID87208294
Molecular FormulaC13H17F6N2O3S+
Molecular Weight395.35 g/mol
Exact Mass395.09
IUPAC Name1-butyl-3-methylpyridin-1-ium;2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide
SMILESCCCC[n+]1cccc(C)c1.O=C(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H16N.C3HF6NO3S/c1-3-4-7-11-8-5-6-10(2)9-11;4-2(5,6)1(11)10-14(12,13)3(7,8)9/h5-6,8-9H,3-4,7H2,1-2H3;(H,10,11)/q+1;
InChIKeyVWRPMASNDUMPEH-UHFFFAOYSA-N
XLogP2.60
TPSA67.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.35
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-butyl-3-methylpyridin-1-ium
CID 141236058
1-butyl-3-methylpyridin-1-ium chloride
CID 19876500
1-butyl-2,3-bis(trifluoromethylsulfonyl)pyridin-1-ium;2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide
CID 161255887
butanoate;1-butyl-3-methylpyridin-1-ium
CID 122507043
1-butyl-3-methylpyridin-1-ium;molecular bromine;bromide
CID 25241724
3-methyl-1-nonadecylpyridin-1-ium
CID 69388390
bis(1-butyl-3-methylpyridin-1-ium);fluoro-dioxido-oxo-λ5-phosphane
CID 141205317
1-butyl-3-methylpyridin-1-ium;1-butyl-4-methylpyridin-1-ium;diiodide
CID 172850562
1-butyl-3-methyl-2,4-bis(trifluoromethylsulfonyl)pyridin-1-ium;1-butyl-3-methylpyridin-1-ium
CID 158754733
1-hexyl-3-methylpyridin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide
CID 87860907
CID 86295599
CID 86295599
CID 162271857
CID 162271857

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methylpyridin-1-ium;2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide?
The IUPAC name of 1-butyl-3-methylpyridin-1-ium;2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide (CID 87208294) is 1-butyl-3-methylpyridin-1-ium;2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide.
What is the SMILES notation for 1-butyl-3-methylpyridin-1-ium;2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide?
The canonical SMILES for 1-butyl-3-methylpyridin-1-ium;2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide is CCCC[n+]1cccc(C)c1.O=C(NS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-butyl-3-methylpyridin-1-ium;2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide?
The InChIKey is VWRPMASNDUMPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N.C3HF6NO3S/c1-3-4-7-11-8-5-6-10(2)9-11;4-2(5,6)1(11)10-14(12,13)3(7,8)9/h5-6,8-9H,3-4,7H2,1-2H3;(H,10,11)/q+1;.
What are the key properties of 1-butyl-3-methylpyridin-1-ium;2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide?
1-butyl-3-methylpyridin-1-ium;2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide has a molecular weight of 395.35 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methylpyridin-1-ium;2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide is sourced from PubChem (CID 87208294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).