4-bromo-1-isothiocyanato-2-(trifluoromethyl)benzene

C8H3BrF3NS — CID 624649

IUPAC4-bromo-1-isothiocyanato-2-(trifluoromethyl)benzene
SMILESFC(F)(F)c1cc(Br)ccc1N=C=S
InChIInChI=1S/C8H3BrF3NS/c9-5-1-2-7(13-4-14)6(3-5)8(10,11)12/h1-3H
InChIKeyGWLIKBAQYRDIID-UHFFFAOYSA-N
MW282.08 g/mol
LogP4.20
Rot. Bonds1

About 4-bromo-1-isothiocyanato-2-(trifluoromethyl)benzene

4-bromo-1-isothiocyanato-2-(trifluoromethyl)benzene (PubChem CID 624649) has the molecular formula C8H3BrF3NS and a molecular weight of 282.08 g/mol. Its IUPAC name is 4-bromo-1-isothiocyanato-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-bromo-1-isothiocyanato-2-(trifluoromethyl)benzene
PubChem CID624649
Molecular FormulaC8H3BrF3NS
Molecular Weight282.08 g/mol
Exact Mass280.91
IUPAC Name4-bromo-1-isothiocyanato-2-(trifluoromethyl)benzene
SMILESFC(F)(F)c1cc(Br)ccc1N=C=S
InChIInChI=1S/C8H3BrF3NS/c9-5-1-2-7(13-4-14)6(3-5)8(10,11)12/h1-3H
InChIKeyGWLIKBAQYRDIID-UHFFFAOYSA-N
XLogP4.20
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.08
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-bromo-1-isothiocyanato-2-(trifluoromethyl)benzene 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-bromo-1-isothiocyanato-2-(trifluoromethyl)benzene?
The IUPAC name of 4-bromo-1-isothiocyanato-2-(trifluoromethyl)benzene (CID 624649) is 4-bromo-1-isothiocyanato-2-(trifluoromethyl)benzene.
What is the SMILES notation for 4-bromo-1-isothiocyanato-2-(trifluoromethyl)benzene?
The canonical SMILES for 4-bromo-1-isothiocyanato-2-(trifluoromethyl)benzene is FC(F)(F)c1cc(Br)ccc1N=C=S.
What is the InChIKey of 4-bromo-1-isothiocyanato-2-(trifluoromethyl)benzene?
The InChIKey is GWLIKBAQYRDIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrF3NS/c9-5-1-2-7(13-4-14)6(3-5)8(10,11)12/h1-3H.
What are the key properties of 4-bromo-1-isothiocyanato-2-(trifluoromethyl)benzene?
4-bromo-1-isothiocyanato-2-(trifluoromethyl)benzene has a molecular weight of 282.08 g/mol, XLogP of 4.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-isothiocyanato-2-(trifluoromethyl)benzene is sourced from PubChem (CID 624649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).