N-[2-(4-acetylphenyl)ethyl]-1,1,1-trifluoromethanesulfonamide

C11H12F3NO3S — CID 135074025

IUPACN-[2-(4-acetylphenyl)ethyl]-1,1,1-trifluoromethanesulfonamide
SMILESCC(=O)c1ccc(CCNS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H12F3NO3S/c1-8(16)10-4-2-9(3-5-10)6-7-15-19(17,18)11(12,13)14/h2-5,15H,6-7H2,1H3
InChIKeyFVVOSBWLYHFFES-UHFFFAOYSA-N
MW295.28 g/mol
LogP1.87
Rot. Bonds5

About N-[2-(4-acetylphenyl)ethyl]-1,1,1-trifluoromethanesulfonamide

N-[2-(4-acetylphenyl)ethyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 135074025) has the molecular formula C11H12F3NO3S and a molecular weight of 295.28 g/mol. Its IUPAC name is N-[2-(4-acetylphenyl)ethyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[2-(4-acetylphenyl)ethyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID135074025
Molecular FormulaC11H12F3NO3S
Molecular Weight295.28 g/mol
Exact Mass295.05
IUPAC NameN-[2-(4-acetylphenyl)ethyl]-1,1,1-trifluoromethanesulfonamide
SMILESCC(=O)c1ccc(CCNS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H12F3NO3S/c1-8(16)10-4-2-9(3-5-10)6-7-15-19(17,18)11(12,13)14/h2-5,15H,6-7H2,1H3
InChIKeyFVVOSBWLYHFFES-UHFFFAOYSA-N
XLogP1.87
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 ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-acetylphenyl)ethyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[2-(4-acetylphenyl)ethyl]-1,1,1-trifluoromethanesulfonamide (CID 135074025) is N-[2-(4-acetylphenyl)ethyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[2-(4-acetylphenyl)ethyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[2-(4-acetylphenyl)ethyl]-1,1,1-trifluoromethanesulfonamide is CC(=O)c1ccc(CCNS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of N-[2-(4-acetylphenyl)ethyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is FVVOSBWLYHFFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO3S/c1-8(16)10-4-2-9(3-5-10)6-7-15-19(17,18)11(12,13)14/h2-5,15H,6-7H2,1H3.
What are the key properties of N-[2-(4-acetylphenyl)ethyl]-1,1,1-trifluoromethanesulfonamide?
N-[2-(4-acetylphenyl)ethyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 295.28 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-acetylphenyl)ethyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 135074025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).