1-bromo-N-[(2,4-difluorophenyl)methyl]-N-methylmethanesulfonamide

C9H10BrF2NO2S — CID 83084049

IUPAC1-bromo-N-[(2,4-difluorophenyl)methyl]-N-methylmethanesulfonamide
SMILESCN(Cc1ccc(F)cc1F)S(=O)(=O)CBr
InChIInChI=1S/C9H10BrF2NO2S/c1-13(16(14,15)6-10)5-7-2-3-8(11)4-9(7)12/h2-4H,5-6H2,1H3
InChIKeyGIOHRILQLAADTF-UHFFFAOYSA-N
MW314.15 g/mol
LogP2.08
Rot. Bonds4

About 1-bromo-N-[(2,4-difluorophenyl)methyl]-N-methylmethanesulfonamide

1-bromo-N-[(2,4-difluorophenyl)methyl]-N-methylmethanesulfonamide (PubChem CID 83084049) has the molecular formula C9H10BrF2NO2S and a molecular weight of 314.15 g/mol. Its IUPAC name is 1-bromo-N-[(2,4-difluorophenyl)methyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound Name1-bromo-N-[(2,4-difluorophenyl)methyl]-N-methylmethanesulfonamide
PubChem CID83084049
Molecular FormulaC9H10BrF2NO2S
Molecular Weight314.15 g/mol
Exact Mass312.96
IUPAC Name1-bromo-N-[(2,4-difluorophenyl)methyl]-N-methylmethanesulfonamide
SMILESCN(Cc1ccc(F)cc1F)S(=O)(=O)CBr
InChIInChI=1S/C9H10BrF2NO2S/c1-13(16(14,15)6-10)5-7-2-3-8(11)4-9(7)12/h2-4H,5-6H2,1H3
InChIKeyGIOHRILQLAADTF-UHFFFAOYSA-N
XLogP2.08
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.15
LogP ≤ 52.08
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

3-[(2,4-difluorophenyl)methyl-methylsulfamoyl]propanoic acid
CID 60950172
4-bromo-N-[(2,4-difluorophenyl)methyl]-N-methylbenzenesulfonamide
CID 31818108
N-[(2,4-difluorophenyl)methyl]-3,4-difluoro-N-methylbenzenesulfonamide
CID 31818139
N-[(2,4-difluorophenyl)methyl]-N-methyl-4-nitrobenzenesulfonamide
CID 31818110
N-[(2,4-difluorophenyl)methyl]-N-methylformamide
CID 64990427
lithium;N-[(2,4-difluorophenyl)methyl]-N-ethylethanamine;ethane
CID 177191035
N-[(2,4-difluorophenyl)methyl]-N,1,3-trimethyl-2,4-dioxopyrimidine-5-sulfonamide
CID 31818327
[(2,4-difluorophenyl)methyl-methylamino]methanol
CID 115229150
2-(benzenesulfonyl)-N-[(2,4-difluorophenyl)methyl]-N-methylethanamine
CID 134001645
2-[carboxymethyl-[(2,4-difluorophenyl)methyl]amino]acetic acid
CID 63645803
2-bromo-N-[(2,4-difluorophenyl)methyl]-N-methylpropanamide
CID 107904260
N-[(2,4-difluorophenyl)methyl]-N-methyl-2-oxoacetamide
CID 115166392

Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-[(2,4-difluorophenyl)methyl]-N-methylmethanesulfonamide?
The IUPAC name of 1-bromo-N-[(2,4-difluorophenyl)methyl]-N-methylmethanesulfonamide (CID 83084049) is 1-bromo-N-[(2,4-difluorophenyl)methyl]-N-methylmethanesulfonamide.
What is the SMILES notation for 1-bromo-N-[(2,4-difluorophenyl)methyl]-N-methylmethanesulfonamide?
The canonical SMILES for 1-bromo-N-[(2,4-difluorophenyl)methyl]-N-methylmethanesulfonamide is CN(Cc1ccc(F)cc1F)S(=O)(=O)CBr.
What is the InChIKey of 1-bromo-N-[(2,4-difluorophenyl)methyl]-N-methylmethanesulfonamide?
The InChIKey is GIOHRILQLAADTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrF2NO2S/c1-13(16(14,15)6-10)5-7-2-3-8(11)4-9(7)12/h2-4H,5-6H2,1H3.
What are the key properties of 1-bromo-N-[(2,4-difluorophenyl)methyl]-N-methylmethanesulfonamide?
1-bromo-N-[(2,4-difluorophenyl)methyl]-N-methylmethanesulfonamide has a molecular weight of 314.15 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-[(2,4-difluorophenyl)methyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 83084049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).