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

C8H8BrF2NOS — CID 81207080

IUPAC4-bromo-2-(2,2-difluoroethylsulfinyl)aniline
SMILESNc1ccc(Br)cc1S(=O)CC(F)F
InChIInChI=1S/C8H8BrF2NOS/c9-5-1-2-6(12)7(3-5)14(13)4-8(10)11/h1-3,8H,4,12H2
InChIKeyKTNLMLPBWZHXIK-UHFFFAOYSA-N
MW284.12 g/mol
LogP2.40
Rot. Bonds3

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

4-bromo-2-(2,2-difluoroethylsulfinyl)aniline (PubChem CID 81207080) has the molecular formula C8H8BrF2NOS and a molecular weight of 284.12 g/mol. Its IUPAC name is 4-bromo-2-(2,2-difluoroethylsulfinyl)aniline.

Molecular Properties

Compound Name4-bromo-2-(2,2-difluoroethylsulfinyl)aniline
PubChem CID81207080
Molecular FormulaC8H8BrF2NOS
Molecular Weight284.12 g/mol
Exact Mass282.95
IUPAC Name4-bromo-2-(2,2-difluoroethylsulfinyl)aniline
SMILESNc1ccc(Br)cc1S(=O)CC(F)F
InChIInChI=1S/C8H8BrF2NOS/c9-5-1-2-6(12)7(3-5)14(13)4-8(10)11/h1-3,8H,4,12H2
InChIKeyKTNLMLPBWZHXIK-UHFFFAOYSA-N
XLogP2.40
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.12
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Bromo-2-methanesulfonylaniline
CID 65341909
2-Bromo-6-(ethylthio)benzenamine
CID 91875927
2,4-Dibromo-6-(difluoromethanesulfonyl)aniline
CID 13218913
2-(2,2,2-Trifluoroethylsulfinyl)aniline
CID 61368049
4-Bromo-2-((2-fluorophenyl)thio)aniline
CID 65342163
4-Bromo-3-fluoro-2-(methylthio)aniline
CID 83410381
2-Bromo-4-[tetrafluoro(3,3,3-trifluoropropyl)-lambda6-sulfanyl]aniline
CID 87143122
4-Bromo-2-(difluoromethylsulfanyl)-1-isocyanatobenzene
CID 88700010
4-Bromo-5-fluoro-2-(methylsulphonyl)aniline
CID 116736764
4-Bromo-5-fluoro-2-(methylthio)aniline
CID 116736820
N-(4-bromophenyl)-2,2,2-trifluoroethanesulfinamide
CID 142167091
2-[Fluoro-methyl-oxo-(2,2,2-trifluoroethyl)-lambda6-sulfanyl]aniline
CID 176550181

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2,2-difluoroethylsulfinyl)aniline?
The IUPAC name of 4-bromo-2-(2,2-difluoroethylsulfinyl)aniline (CID 81207080) is 4-bromo-2-(2,2-difluoroethylsulfinyl)aniline.
What is the SMILES notation for 4-bromo-2-(2,2-difluoroethylsulfinyl)aniline?
The canonical SMILES for 4-bromo-2-(2,2-difluoroethylsulfinyl)aniline is Nc1ccc(Br)cc1S(=O)CC(F)F.
What is the InChIKey of 4-bromo-2-(2,2-difluoroethylsulfinyl)aniline?
The InChIKey is KTNLMLPBWZHXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrF2NOS/c9-5-1-2-6(12)7(3-5)14(13)4-8(10)11/h1-3,8H,4,12H2.
What are the key properties of 4-bromo-2-(2,2-difluoroethylsulfinyl)aniline?
4-bromo-2-(2,2-difluoroethylsulfinyl)aniline has a molecular weight of 284.12 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2,2-difluoroethylsulfinyl)aniline is sourced from PubChem (CID 81207080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).