[3,5-difluoro-4-[2-(4-phenylphenyl)ethynyl]phenyl] thiocyanate

C21H11F2NS — CID 177335881

IUPAC[3,5-difluoro-4-[2-(4-phenylphenyl)ethynyl]phenyl] thiocyanate
SMILESN#CSc1cc(F)c(C#Cc2ccc(-c3ccccc3)cc2)c(F)c1
InChIInChI=1S/C21H11F2NS/c22-20-12-18(25-14-24)13-21(23)19(20)11-8-15-6-9-17(10-7-15)16-4-2-1-3-5-16/h1-7,9-10,12-13H
InChIKeyQEKDZBIOIDIFQQ-UHFFFAOYSA-N
MW347.39 g/mol
LogP5.60
Rot. Bonds2

About [3,5-difluoro-4-[2-(4-phenylphenyl)ethynyl]phenyl] thiocyanate

[3,5-difluoro-4-[2-(4-phenylphenyl)ethynyl]phenyl] thiocyanate (PubChem CID 177335881) has the molecular formula C21H11F2NS and a molecular weight of 347.39 g/mol. Its IUPAC name is [3,5-difluoro-4-[2-(4-phenylphenyl)ethynyl]phenyl] thiocyanate.

Molecular Properties

Compound Name[3,5-difluoro-4-[2-(4-phenylphenyl)ethynyl]phenyl] thiocyanate
PubChem CID177335881
Molecular FormulaC21H11F2NS
Molecular Weight347.39 g/mol
Exact Mass347.06
IUPAC Name[3,5-difluoro-4-[2-(4-phenylphenyl)ethynyl]phenyl] thiocyanate
SMILESN#CSc1cc(F)c(C#Cc2ccc(-c3ccccc3)cc2)c(F)c1
InChIInChI=1S/C21H11F2NS/c22-20-12-18(25-14-24)13-21(23)19(20)11-8-15-6-9-17(10-7-15)16-4-2-1-3-5-16/h1-7,9-10,12-13H
InChIKeyQEKDZBIOIDIFQQ-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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Related Compounds

[3,5-difluoro-4-[2-(2-fluoro-4-phenylphenyl)ethynyl]phenyl] thiocyanate
CID 163272892
1,3,5-trifluoro-2-[2-(4-phenylphenyl)ethynyl]benzene
CID 126725710
1,3-difluoro-2-[2-(4-phenylphenyl)ethynyl]benzene;methane
CID 164526566
[3,5-difluoro-4-[2-(2-methyl-4-phenylphenyl)ethynyl]phenyl] thiocyanate;ruthenium(1+)
CID 165392422
[2,6-difluoro-4-(2-phenylethynyl)phenyl] thiocyanate
CID 126684326
4-[4-[2-(2,6-difluoro-4-methoxyphenyl)ethynyl]phenyl]benzonitrile
CID 59698409
1,4-bis[4-(2-phenylethynyl)phenyl]benzene
CID 3111099
1,3,5-tris[4-(2-phenylethynyl)phenyl]benzene
CID 15640933
1-phenyl-3-[2-(4-phenylphenyl)ethynyl]benzene
CID 59475328
4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzonitrile
CID 102136380
1-chloro-4-[4-(2-phenylethynyl)phenyl]benzene
CID 69325008
2,6-difluoro-4-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]benzonitrile
CID 59698412

Frequently Asked Questions

What is the IUPAC name of [3,5-difluoro-4-[2-(4-phenylphenyl)ethynyl]phenyl] thiocyanate?
The IUPAC name of [3,5-difluoro-4-[2-(4-phenylphenyl)ethynyl]phenyl] thiocyanate (CID 177335881) is [3,5-difluoro-4-[2-(4-phenylphenyl)ethynyl]phenyl] thiocyanate.
What is the SMILES notation for [3,5-difluoro-4-[2-(4-phenylphenyl)ethynyl]phenyl] thiocyanate?
The canonical SMILES for [3,5-difluoro-4-[2-(4-phenylphenyl)ethynyl]phenyl] thiocyanate is N#CSc1cc(F)c(C#Cc2ccc(-c3ccccc3)cc2)c(F)c1.
What is the InChIKey of [3,5-difluoro-4-[2-(4-phenylphenyl)ethynyl]phenyl] thiocyanate?
The InChIKey is QEKDZBIOIDIFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F2NS/c22-20-12-18(25-14-24)13-21(23)19(20)11-8-15-6-9-17(10-7-15)16-4-2-1-3-5-16/h1-7,9-10,12-13H.
What are the key properties of [3,5-difluoro-4-[2-(4-phenylphenyl)ethynyl]phenyl] thiocyanate?
[3,5-difluoro-4-[2-(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 [3,5-difluoro-4-[2-(4-phenylphenyl)ethynyl]phenyl] thiocyanate is sourced from PubChem (CID 177335881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).