5-bromo-2-(difluoromethylsulfanyl)aniline

C7H6BrF2NS — CID 43306011

IUPAC5-bromo-2-(difluoromethylsulfanyl)aniline
SMILESNc1cc(Br)ccc1SC(F)F
InChIInChI=1S/C7H6BrF2NS/c8-4-1-2-6(5(11)3-4)12-7(9)10/h1-3,7H,11H2
InChIKeyPLTIAWHLIINZNU-UHFFFAOYSA-N
MW254.10 g/mol
LogP3.35
Rot. Bonds2

About 5-bromo-2-(difluoromethylsulfanyl)aniline

5-bromo-2-(difluoromethylsulfanyl)aniline (PubChem CID 43306011) has the molecular formula C7H6BrF2NS and a molecular weight of 254.10 g/mol. Its IUPAC name is 5-bromo-2-(difluoromethylsulfanyl)aniline.

Molecular Properties

Compound Name5-bromo-2-(difluoromethylsulfanyl)aniline
PubChem CID43306011
Molecular FormulaC7H6BrF2NS
Molecular Weight254.10 g/mol
Exact Mass252.94
IUPAC Name5-bromo-2-(difluoromethylsulfanyl)aniline
SMILESNc1cc(Br)ccc1SC(F)F
InChIInChI=1S/C7H6BrF2NS/c8-4-1-2-6(5(11)3-4)12-7(9)10/h1-3,7H,11H2
InChIKeyPLTIAWHLIINZNU-UHFFFAOYSA-N
XLogP3.35
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.10
LogP ≤ 53.35
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

Benzenamine, 2-((trifluoromethyl)thio)-
CID 67670
2-Amino-4-bromobenzene-1-thiol
CID 12199294
2-Amino-4-bromobenzene-1-thiol hydrochloride
CID 20255276
5-Bromo-2-(methylsulfanyl)aniline
CID 43306129
3-Bromo-4-(methylsulfanyl)aniline
CID 61712476
2-Amino-4-bromo-5-fluorobenzenethiol
CID 66109604
2-[Bromo(difluoro)methyl]sulfanylaniline
CID 138968021
2-[(Difluoromethyl)sulfanyl]aniline
CID 2560431
2-Bromo-4-[(trifluoromethyl)thio]aniline
CID 19261626
4-Bromo-3-(trifluoromethylthio)aniline
CID 21416663
3-Bromo-4-(trifluoromethylthio)aniline
CID 82840594
3-Bromo-4-(difluoromethylsulfanyl)aniline
CID 82841208

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(difluoromethylsulfanyl)aniline?
The IUPAC name of 5-bromo-2-(difluoromethylsulfanyl)aniline (CID 43306011) is 5-bromo-2-(difluoromethylsulfanyl)aniline.
What is the SMILES notation for 5-bromo-2-(difluoromethylsulfanyl)aniline?
The canonical SMILES for 5-bromo-2-(difluoromethylsulfanyl)aniline is Nc1cc(Br)ccc1SC(F)F.
What is the InChIKey of 5-bromo-2-(difluoromethylsulfanyl)aniline?
The InChIKey is PLTIAWHLIINZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrF2NS/c8-4-1-2-6(5(11)3-4)12-7(9)10/h1-3,7H,11H2.
What are the key properties of 5-bromo-2-(difluoromethylsulfanyl)aniline?
5-bromo-2-(difluoromethylsulfanyl)aniline has a molecular weight of 254.10 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(difluoromethylsulfanyl)aniline is sourced from PubChem (CID 43306011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).