[5-chloro-6-[3-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]-3-pyridinyl] thiocyanate

C22H12ClF3N2OS — CID 164525952

IUPAC[5-chloro-6-[3-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]-3-pyridinyl] thiocyanate
SMILESCc1cc(-c2ncc(SC#N)cc2Cl)ccc1C#Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H12ClF3N2OS/c1-14-10-17(21-20(23)11-19(12-28-21)30-13-27)7-6-16(14)5-2-15-3-8-18(9-4-15)29-22(24,25)26/h3-4,6-12H,1H3
InChIKeyXXISPVQFTKIBMV-UHFFFAOYSA-N
MW444.87 g/mol
LogP6.58
Rot. Bonds3

About [5-chloro-6-[3-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]-3-pyridinyl] thiocyanate

[5-chloro-6-[3-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]-3-pyridinyl] thiocyanate (PubChem CID 164525952) has the molecular formula C22H12ClF3N2OS and a molecular weight of 444.87 g/mol. Its IUPAC name is [5-chloro-6-[3-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]-3-pyridinyl] thiocyanate.

Molecular Properties

Compound Name[5-chloro-6-[3-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]-3-pyridinyl] thiocyanate
PubChem CID164525952
Molecular FormulaC22H12ClF3N2OS
Molecular Weight444.87 g/mol
Exact Mass444.03
IUPAC Name[5-chloro-6-[3-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]-3-pyridinyl] thiocyanate
SMILESCc1cc(-c2ncc(SC#N)cc2Cl)ccc1C#Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H12ClF3N2OS/c1-14-10-17(21-20(23)11-19(12-28-21)30-13-27)7-6-16(14)5-2-15-3-8-18(9-4-15)29-22(24,25)26/h3-4,6-12H,1H3
InChIKeyXXISPVQFTKIBMV-UHFFFAOYSA-N
XLogP6.58
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.87
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[2-methyl-4-[3-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]phenyl] thiocyanate
CID 155260675
[2-methyl-4-[2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]phenyl] thiocyanate
CID 155260926
2-[5-chloro-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]acetonitrile
CID 133094110
[2-fluoro-4-[2-[2-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]-6-methylphenyl] thiocyanate
CID 155260923
5-amino-2-[4-(trifluoromethoxy)phenyl]pyridine-3-carbonitrile
CID 133086771
1-isothiocyanato-2-methyl-4-[4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]benzene
CID 155260774
5-chloro-2-[4-(trifluoromethoxy)phenyl]pyridin-3-amine
CID 133086673
2-amino-6-(2,4-dichlorophenyl)-5-methyl-4-[4-(trifluoromethoxy)phenyl]pyridine-3-carbonitrile
CID 3337530
[3,5-difluoro-4-[2-(2-methyl-4-phenylphenyl)ethynyl]phenyl] thiocyanate;ruthenium(1+)
CID 165392422
[4-[2-[3-ethyl-4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]-2,6-difluorophenyl] thiocyanate
CID 155260835
3-[4-(trifluoromethoxy)phenyl]prop-2-ynenitrile
CID 116791032
5-chloro-2-methyl-4-[4-(trifluoromethoxy)phenyl]aniline
CID 171916719

Frequently Asked Questions

What is the IUPAC name of [5-chloro-6-[3-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]-3-pyridinyl] thiocyanate?
The IUPAC name of [5-chloro-6-[3-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]-3-pyridinyl] thiocyanate (CID 164525952) is [5-chloro-6-[3-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]-3-pyridinyl] thiocyanate.
What is the SMILES notation for [5-chloro-6-[3-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]-3-pyridinyl] thiocyanate?
The canonical SMILES for [5-chloro-6-[3-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]-3-pyridinyl] thiocyanate is Cc1cc(-c2ncc(SC#N)cc2Cl)ccc1C#Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [5-chloro-6-[3-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]-3-pyridinyl] thiocyanate?
The InChIKey is XXISPVQFTKIBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12ClF3N2OS/c1-14-10-17(21-20(23)11-19(12-28-21)30-13-27)7-6-16(14)5-2-15-3-8-18(9-4-15)29-22(24,25)26/h3-4,6-12H,1H3.
What are the key properties of [5-chloro-6-[3-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]-3-pyridinyl] thiocyanate?
[5-chloro-6-[3-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]-3-pyridinyl] thiocyanate has a molecular weight of 444.87 g/mol, XLogP of 6.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-6-[3-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]-3-pyridinyl] thiocyanate is sourced from PubChem (CID 164525952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).