6-bromo-3,4-difluoro-2-methylsulfinylaniline

C7H6BrF2NOS — CID 139639952

IUPAC6-bromo-3,4-difluoro-2-methylsulfinylaniline
SMILESCS(=O)c1c(N)c(Br)cc(F)c1F
InChIInChI=1S/C7H6BrF2NOS/c1-13(12)7-5(10)4(9)2-3(8)6(7)11/h2H,11H2,1H3
InChIKeyZCYUEMIUKXFVHI-UHFFFAOYSA-N
MW270.10 g/mol
LogP2.05
Rot. Bonds1

About 6-bromo-3,4-difluoro-2-methylsulfinylaniline

6-bromo-3,4-difluoro-2-methylsulfinylaniline (PubChem CID 139639952) has the molecular formula C7H6BrF2NOS and a molecular weight of 270.10 g/mol. Its IUPAC name is 6-bromo-3,4-difluoro-2-methylsulfinylaniline.

Molecular Properties

Compound Name6-bromo-3,4-difluoro-2-methylsulfinylaniline
PubChem CID139639952
Molecular FormulaC7H6BrF2NOS
Molecular Weight270.10 g/mol
Exact Mass268.93
IUPAC Name6-bromo-3,4-difluoro-2-methylsulfinylaniline
SMILESCS(=O)c1c(N)c(Br)cc(F)c1F
InChIInChI=1S/C7H6BrF2NOS/c1-13(12)7-5(10)4(9)2-3(8)6(7)11/h2H,11H2,1H3
InChIKeyZCYUEMIUKXFVHI-UHFFFAOYSA-N
XLogP2.05
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.10
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-Bromo-6-(ethylthio)benzenamine
CID 91875927
2,4-Dibromo-6-(difluoromethanesulfonyl)aniline
CID 13218913
2,6-Dibromo-4-(trifluoromethylsulfinyl)aniline
CID 66871917
4-Bromo-3-fluoro-2-(methylthio)aniline
CID 83410381
2-Amino-3-bromo-5-fluorobenzene-1-thiol
CID 90417411
4-Bromo-5-fluoro-2-(methylsulphonyl)aniline
CID 116736764
4-Bromo-5-fluoro-2-(methylthio)aniline
CID 116736820
2-Bromo-6-fluoro-4-methanesulfonylaniline
CID 118235372
2-Bromo-6-fluoro-4-methylsulfanylaniline
CID 135293099
2-Amino-3-bromo-5-fluorobenzenesulfonamide
CID 178143031
4-Bromo-2-(trifluoromethylsulfinyl)aniline
CID 81206833
4-Bromo-2-(difluoromethylsulfinyl)aniline
CID 81206996

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3,4-difluoro-2-methylsulfinylaniline?
The IUPAC name of 6-bromo-3,4-difluoro-2-methylsulfinylaniline (CID 139639952) is 6-bromo-3,4-difluoro-2-methylsulfinylaniline.
What is the SMILES notation for 6-bromo-3,4-difluoro-2-methylsulfinylaniline?
The canonical SMILES for 6-bromo-3,4-difluoro-2-methylsulfinylaniline is CS(=O)c1c(N)c(Br)cc(F)c1F.
What is the InChIKey of 6-bromo-3,4-difluoro-2-methylsulfinylaniline?
The InChIKey is ZCYUEMIUKXFVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrF2NOS/c1-13(12)7-5(10)4(9)2-3(8)6(7)11/h2H,11H2,1H3.
What are the key properties of 6-bromo-3,4-difluoro-2-methylsulfinylaniline?
6-bromo-3,4-difluoro-2-methylsulfinylaniline has a molecular weight of 270.10 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3,4-difluoro-2-methylsulfinylaniline is sourced from PubChem (CID 139639952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).