N,2-dimethyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanamide

C11H15F8NO3S2 — CID 87315722

IUPACN,2-dimethyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanamide
SMILESCNC(=O)C(C)(CCSC(F)(F)F)S(=O)(=O)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C11H15F8NO3S2/c1-8(7(21)20-2,3-5-24-11(17,18)19)25(22,23)6-4-9(12,13)10(14,15)16/h3-6H2,1-2H3,(H,20,21)
InChIKeyUREZBQHEYVQCRP-UHFFFAOYSA-N
MW425.36 g/mol
LogP3.14
Rot. Bonds8

About N,2-dimethyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanamide

N,2-dimethyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanamide (PubChem CID 87315722) has the molecular formula C11H15F8NO3S2 and a molecular weight of 425.36 g/mol. Its IUPAC name is N,2-dimethyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanamide.

Molecular Properties

Compound NameN,2-dimethyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanamide
PubChem CID87315722
Molecular FormulaC11H15F8NO3S2
Molecular Weight425.36 g/mol
Exact Mass425.04
IUPAC NameN,2-dimethyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanamide
SMILESCNC(=O)C(C)(CCSC(F)(F)F)S(=O)(=O)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C11H15F8NO3S2/c1-8(7(21)20-2,3-5-24-11(17,18)19)25(22,23)6-4-9(12,13)10(14,15)16/h3-6H2,1-2H3,(H,20,21)
InChIKeyUREZBQHEYVQCRP-UHFFFAOYSA-N
XLogP3.14
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.36
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanamide?
The IUPAC name of N,2-dimethyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanamide (CID 87315722) is N,2-dimethyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanamide.
What is the SMILES notation for N,2-dimethyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanamide?
The canonical SMILES for N,2-dimethyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanamide is CNC(=O)C(C)(CCSC(F)(F)F)S(=O)(=O)CCC(F)(F)C(F)(F)F.
What is the InChIKey of N,2-dimethyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanamide?
The InChIKey is UREZBQHEYVQCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F8NO3S2/c1-8(7(21)20-2,3-5-24-11(17,18)19)25(22,23)6-4-9(12,13)10(14,15)16/h3-6H2,1-2H3,(H,20,21).
What are the key properties of N,2-dimethyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanamide?
N,2-dimethyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanamide has a molecular weight of 425.36 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanamide is sourced from PubChem (CID 87315722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).