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

C6H9F6NO2S2 — CID 126608040

IUPACN-butan-2-yl-1,1,1-trifluoro-N-(trifluoromethylsulfanyl)methanesulfonamide
SMILESCCC(C)N(SC(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H9F6NO2S2/c1-3-4(2)13(16-5(7,8)9)17(14,15)6(10,11)12/h4H,3H2,1-2H3
InChIKeyWFZAFCLZPIIYCZ-UHFFFAOYSA-N
MW305.27 g/mol
LogP3.10
Rot. Bonds4

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

N-butan-2-yl-1,1,1-trifluoro-N-(trifluoromethylsulfanyl)methanesulfonamide (PubChem CID 126608040) has the molecular formula C6H9F6NO2S2 and a molecular weight of 305.27 g/mol. Its IUPAC name is N-butan-2-yl-1,1,1-trifluoro-N-(trifluoromethylsulfanyl)methanesulfonamide.

Molecular Properties

Compound NameN-butan-2-yl-1,1,1-trifluoro-N-(trifluoromethylsulfanyl)methanesulfonamide
PubChem CID126608040
Molecular FormulaC6H9F6NO2S2
Molecular Weight305.27 g/mol
Exact Mass305.00
IUPAC NameN-butan-2-yl-1,1,1-trifluoro-N-(trifluoromethylsulfanyl)methanesulfonamide
SMILESCCC(C)N(SC(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H9F6NO2S2/c1-3-4(2)13(16-5(7,8)9)17(14,15)6(10,11)12/h4H,3H2,1-2H3
InChIKeyWFZAFCLZPIIYCZ-UHFFFAOYSA-N
XLogP3.10
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.27
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-1,1,1-trifluoro-N-(trifluoromethylsulfanyl)methanesulfonamide?
The IUPAC name of N-butan-2-yl-1,1,1-trifluoro-N-(trifluoromethylsulfanyl)methanesulfonamide (CID 126608040) is N-butan-2-yl-1,1,1-trifluoro-N-(trifluoromethylsulfanyl)methanesulfonamide.
What is the SMILES notation for N-butan-2-yl-1,1,1-trifluoro-N-(trifluoromethylsulfanyl)methanesulfonamide?
The canonical SMILES for N-butan-2-yl-1,1,1-trifluoro-N-(trifluoromethylsulfanyl)methanesulfonamide is CCC(C)N(SC(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of N-butan-2-yl-1,1,1-trifluoro-N-(trifluoromethylsulfanyl)methanesulfonamide?
The InChIKey is WFZAFCLZPIIYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F6NO2S2/c1-3-4(2)13(16-5(7,8)9)17(14,15)6(10,11)12/h4H,3H2,1-2H3.
What are the key properties of N-butan-2-yl-1,1,1-trifluoro-N-(trifluoromethylsulfanyl)methanesulfonamide?
N-butan-2-yl-1,1,1-trifluoro-N-(trifluoromethylsulfanyl)methanesulfonamide has a molecular weight of 305.27 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-1,1,1-trifluoro-N-(trifluoromethylsulfanyl)methanesulfonamide is sourced from PubChem (CID 126608040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).