N-[2-(1,1-dioxothian-4-yl)ethyl]-2,2,3,3-tetrafluorobutanamide

C11H17F4NO3S — CID 163828199

IUPACN-[2-(1,1-dioxothian-4-yl)ethyl]-2,2,3,3-tetrafluorobutanamide
SMILESCC(F)(F)C(F)(F)C(=O)NCCC1CCS(=O)(=O)CC1
InChIInChI=1S/C11H17F4NO3S/c1-10(12,13)11(14,15)9(17)16-5-2-8-3-6-20(18,19)7-4-8/h8H,2-7H2,1H3,(H,16,17)
InChIKeyUFVZOPSOUQKOGY-UHFFFAOYSA-N
MW319.32 g/mol
LogP1.61
Rot. Bonds5

About N-[2-(1,1-dioxothian-4-yl)ethyl]-2,2,3,3-tetrafluorobutanamide

N-[2-(1,1-dioxothian-4-yl)ethyl]-2,2,3,3-tetrafluorobutanamide (PubChem CID 163828199) has the molecular formula C11H17F4NO3S and a molecular weight of 319.32 g/mol. Its IUPAC name is N-[2-(1,1-dioxothian-4-yl)ethyl]-2,2,3,3-tetrafluorobutanamide.

Molecular Properties

Compound NameN-[2-(1,1-dioxothian-4-yl)ethyl]-2,2,3,3-tetrafluorobutanamide
PubChem CID163828199
Molecular FormulaC11H17F4NO3S
Molecular Weight319.32 g/mol
Exact Mass319.09
IUPAC NameN-[2-(1,1-dioxothian-4-yl)ethyl]-2,2,3,3-tetrafluorobutanamide
SMILESCC(F)(F)C(F)(F)C(=O)NCCC1CCS(=O)(=O)CC1
InChIInChI=1S/C11H17F4NO3S/c1-10(12,13)11(14,15)9(17)16-5-2-8-3-6-20(18,19)7-4-8/h8H,2-7H2,1H3,(H,16,17)
InChIKeyUFVZOPSOUQKOGY-UHFFFAOYSA-N
XLogP1.61
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 52417111
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CID 57788396
N-ethyl-5,5,6,6,6-pentafluoro-2-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanamide
CID 57788403
5,5,6,6,6-pentafluoro-2-methyl-N-propyl-2-(3,3,3-trifluoropropylsulfonyl)hexanamide
CID 57788407
N-[1-cyclohexylsulfonyl-5,5,5-trifluoro-4-(trifluoromethyl)pentyl]acetamide
CID 59067567
N-[5,5-bis(trifluoromethylsulfonyl)pentyl]-2,2-dimethylbutanamide
CID 89707087
N-[5,5-bis(trifluoromethylsulfonyl)pentyl]-2-methylbutanamide
CID 89707095
N-[3,3-bis(trifluoromethylsulfonyl)propyl]-2-methylbutanamide
CID 89707097
(2R)-2-methyl-4-methylsulfonyl-N-(2,2,2-trifluoroethyl)butanamide
CID 130294141
N-[1-cyclohexylsulfonyl-5,5,5-trifluoro-4-(trifluoromethyl)pentyl]acetamide;methane
CID 161599596
2-methyl-N-(4,4,4-trifluoro-3-methylsulfonylbutyl)propanamide
CID 167018805
N-methyl-1,1-dioxo-N-(1,1,1-trifluoropropan-2-yl)thiane-4-carboxamide
CID 167302908

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxothian-4-yl)ethyl]-2,2,3,3-tetrafluorobutanamide?
The IUPAC name of N-[2-(1,1-dioxothian-4-yl)ethyl]-2,2,3,3-tetrafluorobutanamide (CID 163828199) is N-[2-(1,1-dioxothian-4-yl)ethyl]-2,2,3,3-tetrafluorobutanamide.
What is the SMILES notation for N-[2-(1,1-dioxothian-4-yl)ethyl]-2,2,3,3-tetrafluorobutanamide?
The canonical SMILES for N-[2-(1,1-dioxothian-4-yl)ethyl]-2,2,3,3-tetrafluorobutanamide is CC(F)(F)C(F)(F)C(=O)NCCC1CCS(=O)(=O)CC1.
What is the InChIKey of N-[2-(1,1-dioxothian-4-yl)ethyl]-2,2,3,3-tetrafluorobutanamide?
The InChIKey is UFVZOPSOUQKOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F4NO3S/c1-10(12,13)11(14,15)9(17)16-5-2-8-3-6-20(18,19)7-4-8/h8H,2-7H2,1H3,(H,16,17).
What are the key properties of N-[2-(1,1-dioxothian-4-yl)ethyl]-2,2,3,3-tetrafluorobutanamide?
N-[2-(1,1-dioxothian-4-yl)ethyl]-2,2,3,3-tetrafluorobutanamide has a molecular weight of 319.32 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxothian-4-yl)ethyl]-2,2,3,3-tetrafluorobutanamide is sourced from PubChem (CID 163828199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).