[4-(trifluoromethyl)phenyl] thiocyanate

C8H4F3NS — CID 519269

IUPAC[4-(trifluoromethyl)phenyl] thiocyanate
SMILESN#CSc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C8H4F3NS/c9-8(10,11)6-1-3-7(4-2-6)13-5-12/h1-4H
InChIKeyWRBJDWSTNUOWMF-UHFFFAOYSA-N
MW203.19 g/mol
LogP3.28
Rot. Bonds1

About [4-(trifluoromethyl)phenyl] thiocyanate

[4-(trifluoromethyl)phenyl] thiocyanate (PubChem CID 519269) has the molecular formula C8H4F3NS and a molecular weight of 203.19 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl] thiocyanate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl] thiocyanate
PubChem CID519269
Molecular FormulaC8H4F3NS
Molecular Weight203.19 g/mol
Exact Mass203.00
IUPAC Name[4-(trifluoromethyl)phenyl] thiocyanate
SMILESN#CSc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C8H4F3NS/c9-8(10,11)6-1-3-7(4-2-6)13-5-12/h1-4H
InChIKeyWRBJDWSTNUOWMF-UHFFFAOYSA-N
XLogP3.28
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 53.28
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 [4-(trifluoromethyl)phenyl] thiocyanate?
The IUPAC name of [4-(trifluoromethyl)phenyl] thiocyanate (CID 519269) is [4-(trifluoromethyl)phenyl] thiocyanate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl] thiocyanate?
The canonical SMILES for [4-(trifluoromethyl)phenyl] thiocyanate is N#CSc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [4-(trifluoromethyl)phenyl] thiocyanate?
The InChIKey is WRBJDWSTNUOWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3NS/c9-8(10,11)6-1-3-7(4-2-6)13-5-12/h1-4H.
What are the key properties of [4-(trifluoromethyl)phenyl] thiocyanate?
[4-(trifluoromethyl)phenyl] thiocyanate has a molecular weight of 203.19 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl] thiocyanate is sourced from PubChem (CID 519269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).