3-(2-ethylsulfonylphenyl)-N,2,2-trifluoropropanamide

C11H12F3NO3S — CID 22464517

IUPAC3-(2-ethylsulfonylphenyl)-N,2,2-trifluoropropanamide
SMILESCCS(=O)(=O)c1ccccc1CC(F)(F)C(=O)NF
InChIInChI=1S/C11H12F3NO3S/c1-2-19(17,18)9-6-4-3-5-8(9)7-11(12,13)10(16)15-14/h3-6H,2,7H2,1H3,(H,15,16)
InChIKeyDVLZPQWFRNUHRY-UHFFFAOYSA-N
MW295.28 g/mol
LogP1.66
Rot. Bonds5

About 3-(2-ethylsulfonylphenyl)-N,2,2-trifluoropropanamide

3-(2-ethylsulfonylphenyl)-N,2,2-trifluoropropanamide (PubChem CID 22464517) has the molecular formula C11H12F3NO3S and a molecular weight of 295.28 g/mol. Its IUPAC name is 3-(2-ethylsulfonylphenyl)-N,2,2-trifluoropropanamide.

Molecular Properties

Compound Name3-(2-ethylsulfonylphenyl)-N,2,2-trifluoropropanamide
PubChem CID22464517
Molecular FormulaC11H12F3NO3S
Molecular Weight295.28 g/mol
Exact Mass295.05
IUPAC Name3-(2-ethylsulfonylphenyl)-N,2,2-trifluoropropanamide
SMILESCCS(=O)(=O)c1ccccc1CC(F)(F)C(=O)NF
InChIInChI=1S/C11H12F3NO3S/c1-2-19(17,18)9-6-4-3-5-8(9)7-11(12,13)10(16)15-14/h3-6H,2,7H2,1H3,(H,15,16)
InChIKeyDVLZPQWFRNUHRY-UHFFFAOYSA-N
XLogP1.66
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.28
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylsulfonylphenyl)-N,2,2-trifluoropropanamide?
The IUPAC name of 3-(2-ethylsulfonylphenyl)-N,2,2-trifluoropropanamide (CID 22464517) is 3-(2-ethylsulfonylphenyl)-N,2,2-trifluoropropanamide.
What is the SMILES notation for 3-(2-ethylsulfonylphenyl)-N,2,2-trifluoropropanamide?
The canonical SMILES for 3-(2-ethylsulfonylphenyl)-N,2,2-trifluoropropanamide is CCS(=O)(=O)c1ccccc1CC(F)(F)C(=O)NF.
What is the InChIKey of 3-(2-ethylsulfonylphenyl)-N,2,2-trifluoropropanamide?
The InChIKey is DVLZPQWFRNUHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO3S/c1-2-19(17,18)9-6-4-3-5-8(9)7-11(12,13)10(16)15-14/h3-6H,2,7H2,1H3,(H,15,16).
What are the key properties of 3-(2-ethylsulfonylphenyl)-N,2,2-trifluoropropanamide?
3-(2-ethylsulfonylphenyl)-N,2,2-trifluoropropanamide has a molecular weight of 295.28 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylsulfonylphenyl)-N,2,2-trifluoropropanamide is sourced from PubChem (CID 22464517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).