4-ethylsulfonyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-1-one

C10H15F4NO3S — CID 175932016

IUPAC4-ethylsulfonyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-1-one
SMILESCCS(=O)(=O)CCCC(=O)N1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C10H15F4NO3S/c1-2-19(17,18)5-3-4-8(16)15-6-9(11,12)10(13,14)7-15/h2-7H2,1H3
InChIKeyOEKHVHMXHJSERK-UHFFFAOYSA-N
MW305.29 g/mol
LogP1.31
Rot. Bonds5

About 4-ethylsulfonyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-1-one

4-ethylsulfonyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-1-one (PubChem CID 175932016) has the molecular formula C10H15F4NO3S and a molecular weight of 305.29 g/mol. Its IUPAC name is 4-ethylsulfonyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-ethylsulfonyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-1-one
PubChem CID175932016
Molecular FormulaC10H15F4NO3S
Molecular Weight305.29 g/mol
Exact Mass305.07
IUPAC Name4-ethylsulfonyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-1-one
SMILESCCS(=O)(=O)CCCC(=O)N1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C10H15F4NO3S/c1-2-19(17,18)5-3-4-8(16)15-6-9(11,12)10(13,14)7-15/h2-7H2,1H3
InChIKeyOEKHVHMXHJSERK-UHFFFAOYSA-N
XLogP1.31
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(trifluoromethylsulfanyl)acetamide
CID 75403162
1-(3,3,3-Trifluoro-1-methylsulfonylpropyl)pyrrolidin-2-one
CID 25029675
2-Fluoro-1-pyrrolidin-1-yl-2-(trifluoromethylsulfonylmethylsulfonyl)ethanone
CID 58100554
1-[3,4-Bis(methylsulfonyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone
CID 87828209
1-[3-(Trifluoromethylsulfonyl)propyl]pyrrolidin-2-one
CID 140119574
N-(2,2-dimethylpropyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide
CID 56826276
N-butyl-N-(1,1-dioxothiolan-3-yl)-2,2,2-trifluoroacetamide
CID 60707461
N-(1,1-dioxothiolan-3-yl)-2,2,2-trifluoro-N-methylacetamide
CID 62732618
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,2,2-trifluoroacetamide
CID 63374753
N-ethyl-3-methylsulfonyl-N-(2,2,2-trifluoroethyl)propanamide
CID 78865471
3-cyclopentylsulfonyl-N-ethyl-N-(2,2,2-trifluoroethyl)propanamide
CID 78883745
N-butyl-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide
CID 78883754

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-1-one?
The IUPAC name of 4-ethylsulfonyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-1-one (CID 175932016) is 4-ethylsulfonyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-1-one.
What is the SMILES notation for 4-ethylsulfonyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-1-one?
The canonical SMILES for 4-ethylsulfonyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-1-one is CCS(=O)(=O)CCCC(=O)N1CC(F)(F)C(F)(F)C1.
What is the InChIKey of 4-ethylsulfonyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-1-one?
The InChIKey is OEKHVHMXHJSERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F4NO3S/c1-2-19(17,18)5-3-4-8(16)15-6-9(11,12)10(13,14)7-15/h2-7H2,1H3.
What are the key properties of 4-ethylsulfonyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-1-one?
4-ethylsulfonyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-1-one has a molecular weight of 305.29 g/mol, XLogP of 1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-1-one is sourced from PubChem (CID 175932016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).