3-bromo-2-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)aniline

C8H4BrF6NOS — CID 134625251

IUPAC3-bromo-2-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)aniline
SMILESNc1ccc(SC(F)(F)F)c(Br)c1OC(F)(F)F
InChIInChI=1S/C8H4BrF6NOS/c9-5-4(18-8(13,14)15)2-1-3(16)6(5)17-7(10,11)12/h1-2H,16H2
InChIKeyPKDYVSVKUUDBII-UHFFFAOYSA-N
MW356.09 g/mol
LogP4.54
Rot. Bonds2

About 3-bromo-2-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)aniline

3-bromo-2-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)aniline (PubChem CID 134625251) has the molecular formula C8H4BrF6NOS and a molecular weight of 356.09 g/mol. Its IUPAC name is 3-bromo-2-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)aniline.

Molecular Properties

Compound Name3-bromo-2-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)aniline
PubChem CID134625251
Molecular FormulaC8H4BrF6NOS
Molecular Weight356.09 g/mol
Exact Mass354.91
IUPAC Name3-bromo-2-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)aniline
SMILESNc1ccc(SC(F)(F)F)c(Br)c1OC(F)(F)F
InChIInChI=1S/C8H4BrF6NOS/c9-5-4(18-8(13,14)15)2-1-3(16)6(5)17-7(10,11)12/h1-2H,16H2
InChIKeyPKDYVSVKUUDBII-UHFFFAOYSA-N
XLogP4.54
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.09
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-bromo-2-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-2-bromo-3-(trifluoromethoxy)benzoic acid
CID 118834468
2-bromo-4-fluoro-3-(trifluoromethoxy)aniline
CID 119010333
3-amino-6-bromo-2-(trifluoromethoxy)benzaldehyde
CID 131287442
4-fluoro-3-(trifluoromethoxy)benzene-1,2-diamine
CID 99770322
4-amino-2-chloro-3-(trifluoromethoxy)benzenethiol
CID 118850976
5-chloro-2-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)aniline
CID 171036740
1-bromo-4-(trifluoromethylsulfanyl)naphthalene
CID 162538885
1-[6-amino-3-bromo-2-(trifluoromethoxy)phenyl]ethanone
CID 131465353
2-(difluoromethyl)-3-(trifluoromethoxy)pyridin-4-amine
CID 118812288
[3-amino-6-fluoro-2-(trifluoromethoxy)phenyl]methanol
CID 131261843
2-chloro-4-(chloromethyl)-3-(trifluoromethoxy)aniline
CID 131324862
3-amino-2-bromo-6-(trifluoromethoxy)benzonitrile
CID 131296547

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)aniline?
The IUPAC name of 3-bromo-2-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)aniline (CID 134625251) is 3-bromo-2-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)aniline.
What is the SMILES notation for 3-bromo-2-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)aniline?
The canonical SMILES for 3-bromo-2-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)aniline is Nc1ccc(SC(F)(F)F)c(Br)c1OC(F)(F)F.
What is the InChIKey of 3-bromo-2-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)aniline?
The InChIKey is PKDYVSVKUUDBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF6NOS/c9-5-4(18-8(13,14)15)2-1-3(16)6(5)17-7(10,11)12/h1-2H,16H2.
What are the key properties of 3-bromo-2-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)aniline?
3-bromo-2-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)aniline has a molecular weight of 356.09 g/mol, XLogP of 4.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)aniline is sourced from PubChem (CID 134625251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).