3-bromo-4-(difluoromethylsulfanyl)aniline

C7H6BrF2NS — CID 82841208

IUPAC3-bromo-4-(difluoromethylsulfanyl)aniline
SMILESNc1ccc(SC(F)F)c(Br)c1
InChIInChI=1S/C7H6BrF2NS/c8-5-3-4(11)1-2-6(5)12-7(9)10/h1-3,7H,11H2
InChIKeyICRDSOJDVNAMQF-UHFFFAOYSA-N
MW254.10 g/mol
LogP3.35
Rot. Bonds2

About 3-bromo-4-(difluoromethylsulfanyl)aniline

3-bromo-4-(difluoromethylsulfanyl)aniline (PubChem CID 82841208) has the molecular formula C7H6BrF2NS and a molecular weight of 254.10 g/mol. Its IUPAC name is 3-bromo-4-(difluoromethylsulfanyl)aniline.

Molecular Properties

Compound Name3-bromo-4-(difluoromethylsulfanyl)aniline
PubChem CID82841208
Molecular FormulaC7H6BrF2NS
Molecular Weight254.10 g/mol
Exact Mass252.94
IUPAC Name3-bromo-4-(difluoromethylsulfanyl)aniline
SMILESNc1ccc(SC(F)F)c(Br)c1
InChIInChI=1S/C7H6BrF2NS/c8-5-3-4(11)1-2-6(5)12-7(9)10/h1-3,7H,11H2
InChIKeyICRDSOJDVNAMQF-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

4-((Trifluoromethyl)thio)aniline
CID 123054
4-((Difluoromethyl)sulfanyl)aniline
CID 3689135
4-Amino-2-bromobenzene-1-thiol
CID 21278619
2-Bromo-4-thiocyanatoaniline
CID 3812421
5-Bromo-2-(methylsulfanyl)aniline
CID 43306129
3-Bromo-4-(methylsulfanyl)aniline
CID 61712476
[4-(Trifluoromethylsulfanyl)phenyl]azanium
CID 4103282
4-[Bromo(difluoro)methyl]sulfanylaniline
CID 13235754
4-[(Difluoromethyl)sulfanyl]-2-fluoroaniline
CID 13579040
4-Amino-2-bromo-5-fluorobenzenethiol
CID 14517550
2-Bromo-4-[(trifluoromethyl)thio]aniline
CID 19261626
2-Bromo-4-isocyanato-1-(1,1,2,2-tetrafluoroethylsulfanyl)benzene
CID 21332225

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(difluoromethylsulfanyl)aniline?
The IUPAC name of 3-bromo-4-(difluoromethylsulfanyl)aniline (CID 82841208) is 3-bromo-4-(difluoromethylsulfanyl)aniline.
What is the SMILES notation for 3-bromo-4-(difluoromethylsulfanyl)aniline?
The canonical SMILES for 3-bromo-4-(difluoromethylsulfanyl)aniline is Nc1ccc(SC(F)F)c(Br)c1.
What is the InChIKey of 3-bromo-4-(difluoromethylsulfanyl)aniline?
The InChIKey is ICRDSOJDVNAMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrF2NS/c8-5-3-4(11)1-2-6(5)12-7(9)10/h1-3,7H,11H2.
What are the key properties of 3-bromo-4-(difluoromethylsulfanyl)aniline?
3-bromo-4-(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 3-bromo-4-(difluoromethylsulfanyl)aniline is sourced from PubChem (CID 82841208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).