[2-fluoro-4-[2-(2-fluoro-4-phenylphenyl)ethynyl]phenyl] thiocyanate

C21H11F2NS — CID 126684321

IUPAC[2-fluoro-4-[2-(2-fluoro-4-phenylphenyl)ethynyl]phenyl] thiocyanate
SMILESN#CSc1ccc(C#Cc2ccc(-c3ccccc3)cc2F)cc1F
InChIInChI=1S/C21H11F2NS/c22-19-13-18(16-4-2-1-3-5-16)10-9-17(19)8-6-15-7-11-21(25-14-24)20(23)12-15/h1-5,7,9-13H
InChIKeyJAUAKHVPJSLWBK-UHFFFAOYSA-N
MW347.39 g/mol
LogP5.60
Rot. Bonds2

About [2-fluoro-4-[2-(2-fluoro-4-phenylphenyl)ethynyl]phenyl] thiocyanate

[2-fluoro-4-[2-(2-fluoro-4-phenylphenyl)ethynyl]phenyl] thiocyanate (PubChem CID 126684321) has the molecular formula C21H11F2NS and a molecular weight of 347.39 g/mol. Its IUPAC name is [2-fluoro-4-[2-(2-fluoro-4-phenylphenyl)ethynyl]phenyl] thiocyanate.

Molecular Properties

Compound Name[2-fluoro-4-[2-(2-fluoro-4-phenylphenyl)ethynyl]phenyl] thiocyanate
PubChem CID126684321
Molecular FormulaC21H11F2NS
Molecular Weight347.39 g/mol
Exact Mass347.06
IUPAC Name[2-fluoro-4-[2-(2-fluoro-4-phenylphenyl)ethynyl]phenyl] thiocyanate
SMILESN#CSc1ccc(C#Cc2ccc(-c3ccccc3)cc2F)cc1F
InChIInChI=1S/C21H11F2NS/c22-19-13-18(16-4-2-1-3-5-16)10-9-17(19)8-6-15-7-11-21(25-14-24)20(23)12-15/h1-5,7,9-13H
InChIKeyJAUAKHVPJSLWBK-UHFFFAOYSA-N
XLogP5.60
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.39
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-[2-(2-fluoro-4-phenylphenyl)ethynyl]phenyl] thiocyanate?
The IUPAC name of [2-fluoro-4-[2-(2-fluoro-4-phenylphenyl)ethynyl]phenyl] thiocyanate (CID 126684321) is [2-fluoro-4-[2-(2-fluoro-4-phenylphenyl)ethynyl]phenyl] thiocyanate.
What is the SMILES notation for [2-fluoro-4-[2-(2-fluoro-4-phenylphenyl)ethynyl]phenyl] thiocyanate?
The canonical SMILES for [2-fluoro-4-[2-(2-fluoro-4-phenylphenyl)ethynyl]phenyl] thiocyanate is N#CSc1ccc(C#Cc2ccc(-c3ccccc3)cc2F)cc1F.
What is the InChIKey of [2-fluoro-4-[2-(2-fluoro-4-phenylphenyl)ethynyl]phenyl] thiocyanate?
The InChIKey is JAUAKHVPJSLWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F2NS/c22-19-13-18(16-4-2-1-3-5-16)10-9-17(19)8-6-15-7-11-21(25-14-24)20(23)12-15/h1-5,7,9-13H.
What are the key properties of [2-fluoro-4-[2-(2-fluoro-4-phenylphenyl)ethynyl]phenyl] thiocyanate?
[2-fluoro-4-[2-(2-fluoro-4-phenylphenyl)ethynyl]phenyl] thiocyanate has a molecular weight of 347.39 g/mol, XLogP of 5.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-[2-(2-fluoro-4-phenylphenyl)ethynyl]phenyl] thiocyanate is sourced from PubChem (CID 126684321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).