N-(1-bromo-2-oxo-2-phenylethyl)-1,1,1-trifluoromethanesulfonamide

C9H7BrF3NO3S — CID 154221934

IUPACN-(1-bromo-2-oxo-2-phenylethyl)-1,1,1-trifluoromethanesulfonamide
SMILESO=C(c1ccccc1)C(Br)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H7BrF3NO3S/c10-8(14-18(16,17)9(11,12)13)7(15)6-4-2-1-3-5-6/h1-5,8,14H
InChIKeyDPUBRIQMQOKQIJ-UHFFFAOYSA-N
MW346.12 g/mol
LogP2.03
Rot. Bonds4

About N-(1-bromo-2-oxo-2-phenylethyl)-1,1,1-trifluoromethanesulfonamide

N-(1-bromo-2-oxo-2-phenylethyl)-1,1,1-trifluoromethanesulfonamide (PubChem CID 154221934) has the molecular formula C9H7BrF3NO3S and a molecular weight of 346.12 g/mol. Its IUPAC name is N-(1-bromo-2-oxo-2-phenylethyl)-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-(1-bromo-2-oxo-2-phenylethyl)-1,1,1-trifluoromethanesulfonamide
PubChem CID154221934
Molecular FormulaC9H7BrF3NO3S
Molecular Weight346.12 g/mol
Exact Mass344.93
IUPAC NameN-(1-bromo-2-oxo-2-phenylethyl)-1,1,1-trifluoromethanesulfonamide
SMILESO=C(c1ccccc1)C(Br)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H7BrF3NO3S/c10-8(14-18(16,17)9(11,12)13)7(15)6-4-2-1-3-5-6/h1-5,8,14H
InChIKeyDPUBRIQMQOKQIJ-UHFFFAOYSA-N
XLogP2.03
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.12
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-oxo-2-phenylethyl)methanesulfonamide
CID 21893541
[3-(4-Bromophenyl)-3-oxopropyl]azanium;trifluoromethanesulfonate
CID 11234288
(3-Oxo-3-phenylpropyl)azanium;trifluoromethanesulfonate
CID 134925460
2-Oxo-2-phenylethanediazonium;trifluoromethanesulfonate
CID 134882238
[3-(4-Fluorophenyl)-3-oxopropyl]azanium;trifluoromethanesulfonate
CID 134924258
N-[2-(4-acetylphenyl)ethyl]-1,1,1-trifluoromethanesulfonamide
CID 135074025
1,1,1-trifluoro-N-methyl-N-phenacylmethanesulfonamide
CID 20352183
Propane-1-sulfonic acid [2-oxo-2-(4-trifluoromethyl-phenyl)-ethyl]-amide
CID 58597505
4-(2-bromoacetyl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 118302025
N-[2-(2,4-difluorophenyl)-2-oxoethyl]methanesulfonamide
CID 135321078
N-[1-(4-fluorophenyl)-1-oxopropan-2-yl]methanesulfonamide
CID 135321304
1,1,1-trifluoro-N-(1-oxo-1-phenylpropan-2-yl)methanesulfonamide
CID 162429671

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-2-oxo-2-phenylethyl)-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-(1-bromo-2-oxo-2-phenylethyl)-1,1,1-trifluoromethanesulfonamide (CID 154221934) is N-(1-bromo-2-oxo-2-phenylethyl)-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-(1-bromo-2-oxo-2-phenylethyl)-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-(1-bromo-2-oxo-2-phenylethyl)-1,1,1-trifluoromethanesulfonamide is O=C(c1ccccc1)C(Br)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of N-(1-bromo-2-oxo-2-phenylethyl)-1,1,1-trifluoromethanesulfonamide?
The InChIKey is DPUBRIQMQOKQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF3NO3S/c10-8(14-18(16,17)9(11,12)13)7(15)6-4-2-1-3-5-6/h1-5,8,14H.
What are the key properties of N-(1-bromo-2-oxo-2-phenylethyl)-1,1,1-trifluoromethanesulfonamide?
N-(1-bromo-2-oxo-2-phenylethyl)-1,1,1-trifluoromethanesulfonamide has a molecular weight of 346.12 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-2-oxo-2-phenylethyl)-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 154221934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).