N-butan-2-yl-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

C6H9F6NO4S2 — CID 126606279

IUPACN-butan-2-yl-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCC(C)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H9F6NO4S2/c1-3-4(2)13(18(14,15)5(7,8)9)19(16,17)6(10,11)12/h4H,3H2,1-2H3
InChIKeyLEZQBVGSJAFYFS-UHFFFAOYSA-N
MW337.26 g/mol
LogP1.79
Rot. Bonds4

About N-butan-2-yl-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

N-butan-2-yl-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 126606279) has the molecular formula C6H9F6NO4S2 and a molecular weight of 337.26 g/mol. Its IUPAC name is N-butan-2-yl-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound NameN-butan-2-yl-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID126606279
Molecular FormulaC6H9F6NO4S2
Molecular Weight337.26 g/mol
Exact Mass336.99
IUPAC NameN-butan-2-yl-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCC(C)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H9F6NO4S2/c1-3-4(2)13(18(14,15)5(7,8)9)19(16,17)6(10,11)12/h4H,3H2,1-2H3
InChIKeyLEZQBVGSJAFYFS-UHFFFAOYSA-N
XLogP1.79
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,1,1-trifluoro-N-methyl-N-propan-2-ylmethanesulfonamide
CID 14663454
N-ethyl-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 58152795
1,1,1-trifluoro-N-(2-methylpropyl)-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 87353297
N-butyl-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 312736
Butan-2-yl(trifluoromethylsulfonyl)azanide
CID 58427691
1,1-difluoro-1-oxidoperoxysulfanyl-N,N-di(propan-2-yl)methanesulfonamide
CID 58962012
2,2,2-trifluoro-N-propan-2-yl-N-(2,2,2-trifluoroethylsulfonyl)ethanesulfonamide
CID 60059292
1,1,1-trifluoro-N-propan-2-yl-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 87353247
1,1,1-trifluoro-N-propyl-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 88977018
1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 126606284
N-butan-2-yl-1,1,1-trifluoro-N-(trifluoromethylsulfanyl)methanesulfonamide
CID 126608040
1,1,1-trifluoro-N-propan-2-yl-N-(trifluoromethylsulfinyl)methanesulfinamide
CID 126608061

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of N-butan-2-yl-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 126606279) is N-butan-2-yl-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for N-butan-2-yl-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for N-butan-2-yl-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is CCC(C)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of N-butan-2-yl-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is LEZQBVGSJAFYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F6NO4S2/c1-3-4(2)13(18(14,15)5(7,8)9)19(16,17)6(10,11)12/h4H,3H2,1-2H3.
What are the key properties of N-butan-2-yl-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
N-butan-2-yl-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 337.26 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 126606279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).