3-bromo-5-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)aniline

C8H4BrF6NOS — CID 134625553

IUPAC3-bromo-5-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)aniline
SMILESNc1cc(Br)c(SC(F)(F)F)c(OC(F)(F)F)c1
InChIInChI=1S/C8H4BrF6NOS/c9-4-1-3(16)2-5(17-7(10,11)12)6(4)18-8(13,14)15/h1-2H,16H2
InChIKeyWPSVVCWKXXCSCC-UHFFFAOYSA-N
MW356.09 g/mol
LogP4.54
Rot. Bonds2

About 3-bromo-5-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)aniline

3-bromo-5-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)aniline (PubChem CID 134625553) has the molecular formula C8H4BrF6NOS and a molecular weight of 356.09 g/mol. Its IUPAC name is 3-bromo-5-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)aniline.

Molecular Properties

Compound Name3-bromo-5-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)aniline
PubChem CID134625553
Molecular FormulaC8H4BrF6NOS
Molecular Weight356.09 g/mol
Exact Mass354.91
IUPAC Name3-bromo-5-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)aniline
SMILESNc1cc(Br)c(SC(F)(F)F)c(OC(F)(F)F)c1
InChIInChI=1S/C8H4BrF6NOS/c9-4-1-3(16)2-5(17-7(10,11)12)6(4)18-8(13,14)15/h1-2H,16H2
InChIKeyWPSVVCWKXXCSCC-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'}

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Related Compounds

3,4-dibromo-5-(trifluoromethoxy)aniline
CID 121228147
4-bromo-3-(trifluoromethoxy)aniline
CID 14129198
3-bromo-4-(difluoromethoxy)-5-(trifluoromethoxy)aniline
CID 134625429
4-bromo-5-(trifluoromethoxy)benzene-1,2-diamine
CID 26985379
2,3,4-tribromo-6-(trifluoromethoxy)aniline
CID 171368143
4-bromo-3-(bromomethyl)-5-(trifluoromethoxy)aniline
CID 131495803
5-amino-2-bromo-3-(trifluoromethoxy)benzaldehyde
CID 131287439
2-bromo-4-(trifluoromethoxy)-5-(trifluoromethyl)aniline
CID 119024432
2-bromo-4-fluoro-5-(trifluoromethoxy)aniline
CID 98041876
5-chloro-2-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)aniline
CID 171036740
5-amino-3-bromo-2-(trifluoromethoxy)benzaldehyde
CID 131287437
5-amino-4-bromo-2-(trifluoromethoxy)benzonitrile
CID 131295537

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)aniline?
The IUPAC name of 3-bromo-5-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)aniline (CID 134625553) is 3-bromo-5-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)aniline.
What is the SMILES notation for 3-bromo-5-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)aniline?
The canonical SMILES for 3-bromo-5-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)aniline is Nc1cc(Br)c(SC(F)(F)F)c(OC(F)(F)F)c1.
What is the InChIKey of 3-bromo-5-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)aniline?
The InChIKey is WPSVVCWKXXCSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF6NOS/c9-4-1-3(16)2-5(17-7(10,11)12)6(4)18-8(13,14)15/h1-2H,16H2.
What are the key properties of 3-bromo-5-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)aniline?
3-bromo-5-(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-5-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)aniline is sourced from PubChem (CID 134625553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).