2-bromo-4-(1-bromo-2-methyl-2-methylsulfonylpropyl)-1-fluorobenzene

C11H13Br2FO2S — CID 79743401

IUPAC2-bromo-4-(1-bromo-2-methyl-2-methylsulfonylpropyl)-1-fluorobenzene
SMILESCC(C)(C(Br)c1ccc(F)c(Br)c1)S(C)(=O)=O
InChIInChI=1S/C11H13Br2FO2S/c1-11(2,17(3,15)16)10(13)7-4-5-9(14)8(12)6-7/h4-6,10H,1-3H3
InChIKeyGZMLFWUDWNQZFD-UHFFFAOYSA-N
MW388.10 g/mol
LogP3.85
Rot. Bonds3

About 2-bromo-4-(1-bromo-2-methyl-2-methylsulfonylpropyl)-1-fluorobenzene

2-bromo-4-(1-bromo-2-methyl-2-methylsulfonylpropyl)-1-fluorobenzene (PubChem CID 79743401) has the molecular formula C11H13Br2FO2S and a molecular weight of 388.10 g/mol. Its IUPAC name is 2-bromo-4-(1-bromo-2-methyl-2-methylsulfonylpropyl)-1-fluorobenzene.

Molecular Properties

Compound Name2-bromo-4-(1-bromo-2-methyl-2-methylsulfonylpropyl)-1-fluorobenzene
PubChem CID79743401
Molecular FormulaC11H13Br2FO2S
Molecular Weight388.10 g/mol
Exact Mass385.90
IUPAC Name2-bromo-4-(1-bromo-2-methyl-2-methylsulfonylpropyl)-1-fluorobenzene
SMILESCC(C)(C(Br)c1ccc(F)c(Br)c1)S(C)(=O)=O
InChIInChI=1S/C11H13Br2FO2S/c1-11(2,17(3,15)16)10(13)7-4-5-9(14)8(12)6-7/h4-6,10H,1-3H3
InChIKeyGZMLFWUDWNQZFD-UHFFFAOYSA-N
XLogP3.85
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.10
LogP ≤ 53.85
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

1-(3-bromo-4-fluorophenyl)-N-ethyl-3-methyl-3-methylsulfonylbutan-2-amine
CID 115818488
5-amino-5-(3-bromo-4-fluorophenyl)-3,3-dimethylpentanoic acid
CID 79735686
5-amino-5-(3-bromo-4-fluorophenyl)-3,3-dimethylpentanamide
CID 79735685
2-bromo-1-fluoro-4-(1-fluoroethyl)benzene
CID 84686324
1-(3-bromo-4-fluorophenyl)-N-ethyl-3-methylsulfonylpropan-1-amine
CID 82810385
3-(3-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile
CID 79137072
3-(3-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoic acid
CID 62397471
4-amino-4-(3-bromo-4-fluorophenyl)-2,2-dimethylbutanamide
CID 79736256
4-amino-4-(3-bromo-4-fluorophenyl)-2,2-dimethylbutanoic acid
CID 79737356
2-bromo-4-(3-bromo-4-methylpentan-2-yl)-1-fluorobenzene
CID 79298230
2-bromo-4-(1-chloro-2-methyl-2-phenylpropyl)-1-fluorobenzene
CID 79743215
(3-bromo-4-fluorophenyl)-(4-tert-butylphenyl)methanamine
CID 79746427

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(1-bromo-2-methyl-2-methylsulfonylpropyl)-1-fluorobenzene?
The IUPAC name of 2-bromo-4-(1-bromo-2-methyl-2-methylsulfonylpropyl)-1-fluorobenzene (CID 79743401) is 2-bromo-4-(1-bromo-2-methyl-2-methylsulfonylpropyl)-1-fluorobenzene.
What is the SMILES notation for 2-bromo-4-(1-bromo-2-methyl-2-methylsulfonylpropyl)-1-fluorobenzene?
The canonical SMILES for 2-bromo-4-(1-bromo-2-methyl-2-methylsulfonylpropyl)-1-fluorobenzene is CC(C)(C(Br)c1ccc(F)c(Br)c1)S(C)(=O)=O.
What is the InChIKey of 2-bromo-4-(1-bromo-2-methyl-2-methylsulfonylpropyl)-1-fluorobenzene?
The InChIKey is GZMLFWUDWNQZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br2FO2S/c1-11(2,17(3,15)16)10(13)7-4-5-9(14)8(12)6-7/h4-6,10H,1-3H3.
What are the key properties of 2-bromo-4-(1-bromo-2-methyl-2-methylsulfonylpropyl)-1-fluorobenzene?
2-bromo-4-(1-bromo-2-methyl-2-methylsulfonylpropyl)-1-fluorobenzene has a molecular weight of 388.10 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(1-bromo-2-methyl-2-methylsulfonylpropyl)-1-fluorobenzene is sourced from PubChem (CID 79743401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).