N-[3-(2-bromoacetyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-N-methylacetamide

C11H11BrF5NO2S — CID 58136863

IUPACN-[3-(2-bromoacetyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-N-methylacetamide
SMILESCC(=O)N(C)c1cc(C(=O)CBr)cc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C11H11BrF5NO2S/c1-7(19)18(2)9-3-8(11(20)6-12)4-10(5-9)21(13,14,15,16)17/h3-5H,6H2,1-2H3
InChIKeyKMUMXKIVTOYJIS-UHFFFAOYSA-N
MW396.18 g/mol
LogP4.90
Rot. Bonds4

About N-[3-(2-bromoacetyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-N-methylacetamide

N-[3-(2-bromoacetyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-N-methylacetamide (PubChem CID 58136863) has the molecular formula C11H11BrF5NO2S and a molecular weight of 396.18 g/mol. Its IUPAC name is N-[3-(2-bromoacetyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[3-(2-bromoacetyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-N-methylacetamide
PubChem CID58136863
Molecular FormulaC11H11BrF5NO2S
Molecular Weight396.18 g/mol
Exact Mass394.96
IUPAC NameN-[3-(2-bromoacetyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-N-methylacetamide
SMILESCC(=O)N(C)c1cc(C(=O)CBr)cc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C11H11BrF5NO2S/c1-7(19)18(2)9-3-8(11(20)6-12)4-10(5-9)21(13,14,15,16)17/h3-5H,6H2,1-2H3
InChIKeyKMUMXKIVTOYJIS-UHFFFAOYSA-N
XLogP4.90
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.18
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-[3-(dimethylamino)-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone
CID 58085709
2,2,2-trifluoro-N-methyl-N-[3-(pentafluoro-λ6-sulfanyl)-5-propanoylphenyl]acetamide
CID 89283954
2-bromo-1-[3-(pentafluoro-λ6-sulfanyl)-5-pyrrolidin-1-ylphenyl]ethanone
CID 58137459
2-bromo-1-[3-(cyclopropylamino)-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone
CID 87211205
1-(4-acetyl-3-fluorophenyl)-2-bromoethanone
CID 19853167
N-[4-[acetyl(methyl)amino]phenyl]-3,4-difluoro-N-methylbenzamide
CID 113094861
3-methyl-5-(pentafluoro-λ6-sulfanyl)benzoic acid
CID 66523589
2-bromo-1-(3-bromo-5-iodophenyl)ethanone
CID 118815509
ethane;N-methyl-N-(4-methylphenyl)acetamide
CID 143974566
2-bromo-1-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]ethanone
CID 86631892
2-bromo-1-(3-chloro-5-fluorophenyl)ethanone
CID 86639184
CID 89283971
CID 89283971

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-bromoacetyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-N-methylacetamide?
The IUPAC name of N-[3-(2-bromoacetyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-N-methylacetamide (CID 58136863) is N-[3-(2-bromoacetyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-N-methylacetamide.
What is the SMILES notation for N-[3-(2-bromoacetyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-N-methylacetamide?
The canonical SMILES for N-[3-(2-bromoacetyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-N-methylacetamide is CC(=O)N(C)c1cc(C(=O)CBr)cc(S(F)(F)(F)(F)F)c1.
What is the InChIKey of N-[3-(2-bromoacetyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-N-methylacetamide?
The InChIKey is KMUMXKIVTOYJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF5NO2S/c1-7(19)18(2)9-3-8(11(20)6-12)4-10(5-9)21(13,14,15,16)17/h3-5H,6H2,1-2H3.
What are the key properties of N-[3-(2-bromoacetyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-N-methylacetamide?
N-[3-(2-bromoacetyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-N-methylacetamide has a molecular weight of 396.18 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-bromoacetyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-N-methylacetamide is sourced from PubChem (CID 58136863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).