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

C21H10F3NS — CID 163272892

IUPAC[3,5-difluoro-4-[2-(2-fluoro-4-phenylphenyl)ethynyl]phenyl] thiocyanate
SMILESN#CSc1cc(F)c(C#Cc2ccc(-c3ccccc3)cc2F)c(F)c1
InChIInChI=1S/C21H10F3NS/c22-19-10-16(14-4-2-1-3-5-14)7-6-15(19)8-9-18-20(23)11-17(26-13-25)12-21(18)24/h1-7,10-12H
InChIKeyPAVRRLVWLXSMDW-UHFFFAOYSA-N
MW365.38 g/mol
LogP5.74
Rot. Bonds2

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

[3,5-difluoro-4-[2-(2-fluoro-4-phenylphenyl)ethynyl]phenyl] thiocyanate (PubChem CID 163272892) has the molecular formula C21H10F3NS and a molecular weight of 365.38 g/mol. Its IUPAC name is [3,5-difluoro-4-[2-(2-fluoro-4-phenylphenyl)ethynyl]phenyl] thiocyanate.

Molecular Properties

Compound Name[3,5-difluoro-4-[2-(2-fluoro-4-phenylphenyl)ethynyl]phenyl] thiocyanate
PubChem CID163272892
Molecular FormulaC21H10F3NS
Molecular Weight365.38 g/mol
Exact Mass365.05
IUPAC Name[3,5-difluoro-4-[2-(2-fluoro-4-phenylphenyl)ethynyl]phenyl] thiocyanate
SMILESN#CSc1cc(F)c(C#Cc2ccc(-c3ccccc3)cc2F)c(F)c1
InChIInChI=1S/C21H10F3NS/c22-19-10-16(14-4-2-1-3-5-14)7-6-15(19)8-9-18-20(23)11-17(26-13-25)12-21(18)24/h1-7,10-12H
InChIKeyPAVRRLVWLXSMDW-UHFFFAOYSA-N
XLogP5.74
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.38
LogP ≤ 55.74
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'}

Analyze [3,5-difluoro-4-[2-(2-fluoro-4-phenylphenyl)ethynyl]phenyl] thiocyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3,5-difluoro-4-[2-(4-phenylphenyl)ethynyl]phenyl] thiocyanate
CID 177335881
[3,5-difluoro-4-[2-(2-methyl-4-phenylphenyl)ethynyl]phenyl] thiocyanate;ruthenium(1+)
CID 165392422
1,3,5-trifluoro-2-[2-(4-phenylphenyl)ethynyl]benzene
CID 126725710
1-fluoro-2-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]-3-methyl-5-(4-methylphenyl)benzene
CID 134376452
2-fluoro-4-[2-(2-fluoro-4-phenylphenyl)ethynyl]aniline
CID 166996424
1,3-difluoro-2-[2-(4-phenylphenyl)ethynyl]benzene;methane
CID 164526566
[2-fluoro-4-[2-[2-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]-6-methylphenyl] thiocyanate
CID 155260923
2-methylsulfanyl-4-phenylbenzonitrile
CID 11528692
1,3-difluoro-2-[2-[4-(3-fluoro-4-isothiocyanatophenyl)phenyl]ethynyl]-5-methylbenzene;2-fluoro-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzonitrile
CID 158165946
4-[4-[2-(2,6-difluoro-4-methoxyphenyl)ethynyl]phenyl]benzonitrile
CID 59698409
2-fluoro-4-(4-hydroxyphenyl)benzonitrile;2-fluoro-4-(4-phenylmethoxyphenyl)benzonitrile
CID 23173787
4-(2-fluoro-5-phenylphenyl)-2,6-diphenylbenzonitrile
CID 139035866

Frequently Asked Questions

What is the IUPAC name of [3,5-difluoro-4-[2-(2-fluoro-4-phenylphenyl)ethynyl]phenyl] thiocyanate?
The IUPAC name of [3,5-difluoro-4-[2-(2-fluoro-4-phenylphenyl)ethynyl]phenyl] thiocyanate (CID 163272892) is [3,5-difluoro-4-[2-(2-fluoro-4-phenylphenyl)ethynyl]phenyl] thiocyanate.
What is the SMILES notation for [3,5-difluoro-4-[2-(2-fluoro-4-phenylphenyl)ethynyl]phenyl] thiocyanate?
The canonical SMILES for [3,5-difluoro-4-[2-(2-fluoro-4-phenylphenyl)ethynyl]phenyl] thiocyanate is N#CSc1cc(F)c(C#Cc2ccc(-c3ccccc3)cc2F)c(F)c1.
What is the InChIKey of [3,5-difluoro-4-[2-(2-fluoro-4-phenylphenyl)ethynyl]phenyl] thiocyanate?
The InChIKey is PAVRRLVWLXSMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10F3NS/c22-19-10-16(14-4-2-1-3-5-14)7-6-15(19)8-9-18-20(23)11-17(26-13-25)12-21(18)24/h1-7,10-12H.
What are the key properties of [3,5-difluoro-4-[2-(2-fluoro-4-phenylphenyl)ethynyl]phenyl] thiocyanate?
[3,5-difluoro-4-[2-(2-fluoro-4-phenylphenyl)ethynyl]phenyl] thiocyanate has a molecular weight of 365.38 g/mol, XLogP of 5.74, 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-(2-fluoro-4-phenylphenyl)ethynyl]phenyl] thiocyanate is sourced from PubChem (CID 163272892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).