[2-methyl-4-[2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]phenyl] thiocyanate

C23H14F3NOS — CID 155260926

IUPAC[2-methyl-4-[2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]phenyl] thiocyanate
SMILESCc1cc(C#Cc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)ccc1SC#N
InChIInChI=1S/C23H14F3NOS/c1-16-14-18(6-13-22(16)29-15-27)3-2-17-4-7-19(8-5-17)20-9-11-21(12-10-20)28-23(24,25)26/h4-14H,1H3
InChIKeyIKXJKLRFYADKAD-UHFFFAOYSA-N
MW409.43 g/mol
LogP6.53
Rot. Bonds3

About [2-methyl-4-[2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]phenyl] thiocyanate

[2-methyl-4-[2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]phenyl] thiocyanate (PubChem CID 155260926) has the molecular formula C23H14F3NOS and a molecular weight of 409.43 g/mol. Its IUPAC name is [2-methyl-4-[2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]phenyl] thiocyanate.

Molecular Properties

Compound Name[2-methyl-4-[2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]phenyl] thiocyanate
PubChem CID155260926
Molecular FormulaC23H14F3NOS
Molecular Weight409.43 g/mol
Exact Mass409.07
IUPAC Name[2-methyl-4-[2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]phenyl] thiocyanate
SMILESCc1cc(C#Cc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)ccc1SC#N
InChIInChI=1S/C23H14F3NOS/c1-16-14-18(6-13-22(16)29-15-27)3-2-17-4-7-19(8-5-17)20-9-11-21(12-10-20)28-23(24,25)26/h4-14H,1H3
InChIKeyIKXJKLRFYADKAD-UHFFFAOYSA-N
XLogP6.53
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.43
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-methyl-4-[2-[4-[4-(trifluoromethoxy)phenyl]phenyl]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

[2-methyl-4-[3-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]phenyl] thiocyanate
CID 155260675
[2-fluoro-4-[2-[2-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]-6-methylphenyl] thiocyanate
CID 155260923
1-isothiocyanato-2-methyl-4-[4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]benzene
CID 155260774
[5-chloro-6-[3-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]-3-pyridinyl] thiocyanate
CID 164525952
[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
4-[4-(trifluoromethoxy)phenyl]but-3-ynenitrile
CID 170475373
2-methyl-4-[4-(trifluoromethoxy)phenyl]aniline
CID 54912467
[2-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methanamine
CID 155804270
3-(4-methylphenyl)-5-(trifluoromethoxy)benzonitrile
CID 172990921
3-[3,5-difluoro-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]prop-2-ynenitrile
CID 176750994
3-bromo-5-[4-(trifluoromethoxy)phenyl]benzonitrile
CID 162396131

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]phenyl] thiocyanate?
The IUPAC name of [2-methyl-4-[2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]phenyl] thiocyanate (CID 155260926) is [2-methyl-4-[2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]phenyl] thiocyanate.
What is the SMILES notation for [2-methyl-4-[2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]phenyl] thiocyanate?
The canonical SMILES for [2-methyl-4-[2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]phenyl] thiocyanate is Cc1cc(C#Cc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)ccc1SC#N.
What is the InChIKey of [2-methyl-4-[2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]phenyl] thiocyanate?
The InChIKey is IKXJKLRFYADKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3NOS/c1-16-14-18(6-13-22(16)29-15-27)3-2-17-4-7-19(8-5-17)20-9-11-21(12-10-20)28-23(24,25)26/h4-14H,1H3.
What are the key properties of [2-methyl-4-[2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]phenyl] thiocyanate?
[2-methyl-4-[2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]phenyl] thiocyanate has a molecular weight of 409.43 g/mol, XLogP of 6.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]phenyl] thiocyanate is sourced from PubChem (CID 155260926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).