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

C8H3BrF3NS — CID 167438248

IUPAC[2-bromo-6-(trifluoromethyl)phenyl] thiocyanate
SMILESN#CSc1c(Br)cccc1C(F)(F)F
InChIInChI=1S/C8H3BrF3NS/c9-6-3-1-2-5(8(10,11)12)7(6)14-4-13/h1-3H
InChIKeyFKNQPZKRVGCJFA-UHFFFAOYSA-N
MW282.08 g/mol
LogP4.04
Rot. Bonds1

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

[2-bromo-6-(trifluoromethyl)phenyl] thiocyanate (PubChem CID 167438248) has the molecular formula C8H3BrF3NS and a molecular weight of 282.08 g/mol. Its IUPAC name is [2-bromo-6-(trifluoromethyl)phenyl] thiocyanate.

Molecular Properties

Compound Name[2-bromo-6-(trifluoromethyl)phenyl] thiocyanate
PubChem CID167438248
Molecular FormulaC8H3BrF3NS
Molecular Weight282.08 g/mol
Exact Mass280.91
IUPAC Name[2-bromo-6-(trifluoromethyl)phenyl] thiocyanate
SMILESN#CSc1c(Br)cccc1C(F)(F)F
InChIInChI=1S/C8H3BrF3NS/c9-6-3-1-2-5(8(10,11)12)7(6)14-4-13/h1-3H
InChIKeyFKNQPZKRVGCJFA-UHFFFAOYSA-N
XLogP4.04
TPSA23.79 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 ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-bromo-6-(trifluoromethyl)phenyl] thiocyanate?
The IUPAC name of [2-bromo-6-(trifluoromethyl)phenyl] thiocyanate (CID 167438248) is [2-bromo-6-(trifluoromethyl)phenyl] thiocyanate.
What is the SMILES notation for [2-bromo-6-(trifluoromethyl)phenyl] thiocyanate?
The canonical SMILES for [2-bromo-6-(trifluoromethyl)phenyl] thiocyanate is N#CSc1c(Br)cccc1C(F)(F)F.
What is the InChIKey of [2-bromo-6-(trifluoromethyl)phenyl] thiocyanate?
The InChIKey is FKNQPZKRVGCJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrF3NS/c9-6-3-1-2-5(8(10,11)12)7(6)14-4-13/h1-3H.
What are the key properties of [2-bromo-6-(trifluoromethyl)phenyl] thiocyanate?
[2-bromo-6-(trifluoromethyl)phenyl] thiocyanate has a molecular weight of 282.08 g/mol, XLogP of 4.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-6-(trifluoromethyl)phenyl] thiocyanate is sourced from PubChem (CID 167438248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).