4-bromo-2-(2,2-difluoroethylsulfonyl)aniline

C8H8BrF2NO2S — CID 81206533

IUPAC4-bromo-2-(2,2-difluoroethylsulfonyl)aniline
SMILESNc1ccc(Br)cc1S(=O)(=O)CC(F)F
InChIInChI=1S/C8H8BrF2NO2S/c9-5-1-2-6(12)7(3-5)15(13,14)4-8(10)11/h1-3,8H,4,12H2
InChIKeyBBJAQESIDBIPGZ-UHFFFAOYSA-N
MW300.12 g/mol
LogP2.07
Rot. Bonds3

About 4-bromo-2-(2,2-difluoroethylsulfonyl)aniline

4-bromo-2-(2,2-difluoroethylsulfonyl)aniline (PubChem CID 81206533) has the molecular formula C8H8BrF2NO2S and a molecular weight of 300.12 g/mol. Its IUPAC name is 4-bromo-2-(2,2-difluoroethylsulfonyl)aniline.

Molecular Properties

Compound Name4-bromo-2-(2,2-difluoroethylsulfonyl)aniline
PubChem CID81206533
Molecular FormulaC8H8BrF2NO2S
Molecular Weight300.12 g/mol
Exact Mass298.94
IUPAC Name4-bromo-2-(2,2-difluoroethylsulfonyl)aniline
SMILESNc1ccc(Br)cc1S(=O)(=O)CC(F)F
InChIInChI=1S/C8H8BrF2NO2S/c9-5-1-2-6(12)7(3-5)15(13,14)4-8(10)11/h1-3,8H,4,12H2
InChIKeyBBJAQESIDBIPGZ-UHFFFAOYSA-N
XLogP2.07
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.12
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 53424367
2-Amino-5-bromobenzenesulphonic acid
CID 15023615
2,4-Dibromo-6-(difluoromethanesulfonyl)aniline
CID 13218913
[4-Bromo-2-(phenylsulfonyl)-5-(trifluoromethyl)phenyl]amine
CID 57501440
2-(2,2,2-Trifluoroethylsulfinyl)aniline
CID 61368049
4-Bromo-2-((2-fluorophenyl)thio)aniline
CID 65342163
Benzenamine, 4-bromo-3-[(trifluoromethyl)sulfonyl]-
CID 86707641
4-Bromo-5-fluoro-2-(methylsulphonyl)aniline
CID 116736764
N-(4-bromophenyl)-2,2,2-trifluoroethanesulfonamide
CID 142167173
N-(4-bromo-2-fluorophenyl)-3,3,3-trifluoropropane-1-sulfonamide
CID 153634416

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2,2-difluoroethylsulfonyl)aniline?
The IUPAC name of 4-bromo-2-(2,2-difluoroethylsulfonyl)aniline (CID 81206533) is 4-bromo-2-(2,2-difluoroethylsulfonyl)aniline.
What is the SMILES notation for 4-bromo-2-(2,2-difluoroethylsulfonyl)aniline?
The canonical SMILES for 4-bromo-2-(2,2-difluoroethylsulfonyl)aniline is Nc1ccc(Br)cc1S(=O)(=O)CC(F)F.
What is the InChIKey of 4-bromo-2-(2,2-difluoroethylsulfonyl)aniline?
The InChIKey is BBJAQESIDBIPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrF2NO2S/c9-5-1-2-6(12)7(3-5)15(13,14)4-8(10)11/h1-3,8H,4,12H2.
What are the key properties of 4-bromo-2-(2,2-difluoroethylsulfonyl)aniline?
4-bromo-2-(2,2-difluoroethylsulfonyl)aniline has a molecular weight of 300.12 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2,2-difluoroethylsulfonyl)aniline is sourced from PubChem (CID 81206533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).