N-(1-butyl-2H-pyridin-3-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

C11H14F6N2O4S2 — CID 156587771

IUPACN-(1-butyl-2H-pyridin-3-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCCCN1C=CC=C(N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C11H14F6N2O4S2/c1-2-3-6-18-7-4-5-9(8-18)19(24(20,21)10(12,13)14)25(22,23)11(15,16)17/h4-5,7H,2-3,6,8H2,1H3
InChIKeyGMNBETYARGRFFW-UHFFFAOYSA-N
MW416.37 g/mol
LogP2.50
Rot. Bonds6

About N-(1-butyl-2H-pyridin-3-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

N-(1-butyl-2H-pyridin-3-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 156587771) has the molecular formula C11H14F6N2O4S2 and a molecular weight of 416.37 g/mol. Its IUPAC name is N-(1-butyl-2H-pyridin-3-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound NameN-(1-butyl-2H-pyridin-3-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID156587771
Molecular FormulaC11H14F6N2O4S2
Molecular Weight416.37 g/mol
Exact Mass416.03
IUPAC NameN-(1-butyl-2H-pyridin-3-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCCCN1C=CC=C(N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C11H14F6N2O4S2/c1-2-3-6-18-7-4-5-9(8-18)19(24(20,21)10(12,13)14)25(22,23)11(15,16)17/h4-5,7H,2-3,6,8H2,1H3
InChIKeyGMNBETYARGRFFW-UHFFFAOYSA-N
XLogP2.50
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.37
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-(1-butyl-2H-pyridin-3-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide with MolForge

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Related Compounds

1-hexyl-3-methyl-2H-pyridine;trifluoromethanesulfonic acid
CID 174688391
1-butyl-2H-pyridine-3-carboxylic acid;hydrobromide
CID 172823274
bis(trifluoromethylsulfonyl)azanide;butyl 1-butyl-2H-pyridine-3-carboxylate
CID 158451341
3-methyl-1-propyl-2H-pyridine;bis(1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide)
CID 175789295
CID 174586878
CID 174586878
1-decyl-3-methyl-2H-pyridine
CID 141124011
1-butyl-3-methyl-2H-pyridine;thiocyanic acid
CID 174709864
1,1,1-trifluoro-N-(1-methyl-3-octylimidazol-1-ium-2-yl)-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 87204722
1-butyl-2H-pyridine;2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide
CID 175716542
N'-(1-dodecyl-2H-pyridin-3-yl)oxamide
CID 175429462
1-methyl-3-octyl-2H-imidazole;bis(trifluoromethanesulfonic acid)
CID 175946209
trifluoromethylsulfonyl 4-(3-butyl-2H-imidazol-1-yl)butane-1-sulfonate
CID 87059952

Frequently Asked Questions

What is the IUPAC name of N-(1-butyl-2H-pyridin-3-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of N-(1-butyl-2H-pyridin-3-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 156587771) is N-(1-butyl-2H-pyridin-3-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for N-(1-butyl-2H-pyridin-3-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for N-(1-butyl-2H-pyridin-3-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is CCCCN1C=CC=C(N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C1.
What is the InChIKey of N-(1-butyl-2H-pyridin-3-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is GMNBETYARGRFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F6N2O4S2/c1-2-3-6-18-7-4-5-9(8-18)19(24(20,21)10(12,13)14)25(22,23)11(15,16)17/h4-5,7H,2-3,6,8H2,1H3.
What are the key properties of N-(1-butyl-2H-pyridin-3-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
N-(1-butyl-2H-pyridin-3-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 416.37 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-butyl-2H-pyridin-3-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 156587771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).