5-bromo-1-chloro-2-isothiocyanato-3-(trifluoromethyl)benzene

C8H2BrClF3NS — CID 39058249

IUPAC5-bromo-1-chloro-2-isothiocyanato-3-(trifluoromethyl)benzene
SMILESFC(F)(F)c1cc(Br)cc(Cl)c1N=C=S
InChIInChI=1S/C8H2BrClF3NS/c9-4-1-5(8(11,12)13)7(14-3-15)6(10)2-4/h1-2H
InChIKeyIXXWLFBQGCLWMF-UHFFFAOYSA-N
MW316.53 g/mol
LogP4.86
Rot. Bonds1

About 5-bromo-1-chloro-2-isothiocyanato-3-(trifluoromethyl)benzene

5-bromo-1-chloro-2-isothiocyanato-3-(trifluoromethyl)benzene (PubChem CID 39058249) has the molecular formula C8H2BrClF3NS and a molecular weight of 316.53 g/mol. Its IUPAC name is 5-bromo-1-chloro-2-isothiocyanato-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name5-bromo-1-chloro-2-isothiocyanato-3-(trifluoromethyl)benzene
PubChem CID39058249
Molecular FormulaC8H2BrClF3NS
Molecular Weight316.53 g/mol
Exact Mass314.87
IUPAC Name5-bromo-1-chloro-2-isothiocyanato-3-(trifluoromethyl)benzene
SMILESFC(F)(F)c1cc(Br)cc(Cl)c1N=C=S
InChIInChI=1S/C8H2BrClF3NS/c9-4-1-5(8(11,12)13)7(14-3-15)6(10)2-4/h1-2H
InChIKeyIXXWLFBQGCLWMF-UHFFFAOYSA-N
XLogP4.86
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.53
LogP ≤ 54.86
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-chloro-2-isothiocyanato-3-(trifluoromethyl)benzene?
The IUPAC name of 5-bromo-1-chloro-2-isothiocyanato-3-(trifluoromethyl)benzene (CID 39058249) is 5-bromo-1-chloro-2-isothiocyanato-3-(trifluoromethyl)benzene.
What is the SMILES notation for 5-bromo-1-chloro-2-isothiocyanato-3-(trifluoromethyl)benzene?
The canonical SMILES for 5-bromo-1-chloro-2-isothiocyanato-3-(trifluoromethyl)benzene is FC(F)(F)c1cc(Br)cc(Cl)c1N=C=S.
What is the InChIKey of 5-bromo-1-chloro-2-isothiocyanato-3-(trifluoromethyl)benzene?
The InChIKey is IXXWLFBQGCLWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2BrClF3NS/c9-4-1-5(8(11,12)13)7(14-3-15)6(10)2-4/h1-2H.
What are the key properties of 5-bromo-1-chloro-2-isothiocyanato-3-(trifluoromethyl)benzene?
5-bromo-1-chloro-2-isothiocyanato-3-(trifluoromethyl)benzene has a molecular weight of 316.53 g/mol, XLogP of 4.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-chloro-2-isothiocyanato-3-(trifluoromethyl)benzene is sourced from PubChem (CID 39058249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).