3-bromo-4-fluoro-N-(trifluoromethylsulfonyl)benzamide

C8H4BrF4NO3S — CID 155621282

IUPAC3-bromo-4-fluoro-N-(trifluoromethylsulfonyl)benzamide
SMILESO=C(NS(=O)(=O)C(F)(F)F)c1ccc(F)c(Br)c1
InChIInChI=1S/C8H4BrF4NO3S/c9-5-3-4(1-2-6(5)10)7(15)14-18(16,17)8(11,12)13/h1-3H,(H,14,15)
InChIKeyILDHCQYAGYRVBT-UHFFFAOYSA-N
MW350.09 g/mol
LogP2.17
Rot. Bonds2

About 3-bromo-4-fluoro-N-(trifluoromethylsulfonyl)benzamide

3-bromo-4-fluoro-N-(trifluoromethylsulfonyl)benzamide (PubChem CID 155621282) has the molecular formula C8H4BrF4NO3S and a molecular weight of 350.09 g/mol. Its IUPAC name is 3-bromo-4-fluoro-N-(trifluoromethylsulfonyl)benzamide.

Molecular Properties

Compound Name3-bromo-4-fluoro-N-(trifluoromethylsulfonyl)benzamide
PubChem CID155621282
Molecular FormulaC8H4BrF4NO3S
Molecular Weight350.09 g/mol
Exact Mass348.90
IUPAC Name3-bromo-4-fluoro-N-(trifluoromethylsulfonyl)benzamide
SMILESO=C(NS(=O)(=O)C(F)(F)F)c1ccc(F)c(Br)c1
InChIInChI=1S/C8H4BrF4NO3S/c9-5-3-4(1-2-6(5)10)7(15)14-18(16,17)8(11,12)13/h1-3H,(H,14,15)
InChIKeyILDHCQYAGYRVBT-UHFFFAOYSA-N
XLogP2.17
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.09
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2,6-difluoro-N-(trifluoromethylsulfonyl)benzamide
CID 155621555
2-bromo-4-fluoro-N-(trifluoromethylsulfonyl)benzamide
CID 135362392
3-bromo-N-(2,4-dibromophenyl)-4-fluorobenzamide
CID 107951894
3-bromo-N-(3-ethylpentan-3-yl)-4-fluorobenzamide
CID 113244906
N-(trifluoromethylsulfonyl)benzamide
CID 12023043
3-bromo-4-fluorobenzoyl bromide
CID 3018761
3-bromo-4-fluoro-N-(2,4,5-trifluorophenyl)benzamide
CID 103707329
3-bromo-4-fluoro-N-(2,3,5,6-tetrafluorophenyl)benzamide
CID 107953830
3-bromo-4-fluoro-N-(5,5,5-trifluoropentyl)benzamide
CID 103839347
4-[(3-bromo-4-fluorobenzoyl)amino]-3-methylbenzoic acid
CID 103822569
3-bromo-4-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
CID 103944773
3-bromo-4-fluoro-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 103706617

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluoro-N-(trifluoromethylsulfonyl)benzamide?
The IUPAC name of 3-bromo-4-fluoro-N-(trifluoromethylsulfonyl)benzamide (CID 155621282) is 3-bromo-4-fluoro-N-(trifluoromethylsulfonyl)benzamide.
What is the SMILES notation for 3-bromo-4-fluoro-N-(trifluoromethylsulfonyl)benzamide?
The canonical SMILES for 3-bromo-4-fluoro-N-(trifluoromethylsulfonyl)benzamide is O=C(NS(=O)(=O)C(F)(F)F)c1ccc(F)c(Br)c1.
What is the InChIKey of 3-bromo-4-fluoro-N-(trifluoromethylsulfonyl)benzamide?
The InChIKey is ILDHCQYAGYRVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF4NO3S/c9-5-3-4(1-2-6(5)10)7(15)14-18(16,17)8(11,12)13/h1-3H,(H,14,15).
What are the key properties of 3-bromo-4-fluoro-N-(trifluoromethylsulfonyl)benzamide?
3-bromo-4-fluoro-N-(trifluoromethylsulfonyl)benzamide has a molecular weight of 350.09 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluoro-N-(trifluoromethylsulfonyl)benzamide is sourced from PubChem (CID 155621282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).