[4-amino-2-bromo-6-(trifluoromethyl)phenyl] thiocyanate

C8H4BrF3N2S — CID 167438239

IUPAC[4-amino-2-bromo-6-(trifluoromethyl)phenyl] thiocyanate
SMILESN#CSc1c(Br)cc(N)cc1C(F)(F)F
InChIInChI=1S/C8H4BrF3N2S/c9-6-2-4(14)1-5(8(10,11)12)7(6)15-3-13/h1-2H,14H2
InChIKeyGLTLGXHDDZTGLQ-UHFFFAOYSA-N
MW297.10 g/mol
LogP3.62
Rot. Bonds1

About [4-amino-2-bromo-6-(trifluoromethyl)phenyl] thiocyanate

[4-amino-2-bromo-6-(trifluoromethyl)phenyl] thiocyanate (PubChem CID 167438239) has the molecular formula C8H4BrF3N2S and a molecular weight of 297.10 g/mol. Its IUPAC name is [4-amino-2-bromo-6-(trifluoromethyl)phenyl] thiocyanate.

Molecular Properties

Compound Name[4-amino-2-bromo-6-(trifluoromethyl)phenyl] thiocyanate
PubChem CID167438239
Molecular FormulaC8H4BrF3N2S
Molecular Weight297.10 g/mol
Exact Mass295.92
IUPAC Name[4-amino-2-bromo-6-(trifluoromethyl)phenyl] thiocyanate
SMILESN#CSc1c(Br)cc(N)cc1C(F)(F)F
InChIInChI=1S/C8H4BrF3N2S/c9-6-2-4(14)1-5(8(10,11)12)7(6)15-3-13/h1-2H,14H2
InChIKeyGLTLGXHDDZTGLQ-UHFFFAOYSA-N
XLogP3.62
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.10
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-amino-2-bromo-6-(trifluoromethyl)phenyl] thiocyanate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-bromo-6-(trifluoromethyl)phenyl] thiocyanate?
The IUPAC name of [4-amino-2-bromo-6-(trifluoromethyl)phenyl] thiocyanate (CID 167438239) is [4-amino-2-bromo-6-(trifluoromethyl)phenyl] thiocyanate.
What is the SMILES notation for [4-amino-2-bromo-6-(trifluoromethyl)phenyl] thiocyanate?
The canonical SMILES for [4-amino-2-bromo-6-(trifluoromethyl)phenyl] thiocyanate is N#CSc1c(Br)cc(N)cc1C(F)(F)F.
What is the InChIKey of [4-amino-2-bromo-6-(trifluoromethyl)phenyl] thiocyanate?
The InChIKey is GLTLGXHDDZTGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF3N2S/c9-6-2-4(14)1-5(8(10,11)12)7(6)15-3-13/h1-2H,14H2.
What are the key properties of [4-amino-2-bromo-6-(trifluoromethyl)phenyl] thiocyanate?
[4-amino-2-bromo-6-(trifluoromethyl)phenyl] thiocyanate has a molecular weight of 297.10 g/mol, XLogP of 3.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-bromo-6-(trifluoromethyl)phenyl] thiocyanate is sourced from PubChem (CID 167438239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).