[2-fluoro-4-[2-[2-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]-6-methylphenyl] thiocyanate

C23H12F5NOS — CID 155260923

IUPAC[2-fluoro-4-[2-[2-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]-6-methylphenyl] thiocyanate
SMILESCc1cc(C#Cc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2F)cc(F)c1SC#N
InChIInChI=1S/C23H12F5NOS/c1-14-10-15(11-21(25)22(14)31-13-29)2-3-17-4-5-18(12-20(17)24)16-6-8-19(9-7-16)30-23(26,27)28/h4-12H,1H3
InChIKeyUWXWAPAYYDUKSK-UHFFFAOYSA-N
MW445.41 g/mol
LogP6.81
Rot. Bonds3

About [2-fluoro-4-[2-[2-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]-6-methylphenyl] thiocyanate

[2-fluoro-4-[2-[2-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]-6-methylphenyl] thiocyanate (PubChem CID 155260923) has the molecular formula C23H12F5NOS and a molecular weight of 445.41 g/mol. Its IUPAC name is [2-fluoro-4-[2-[2-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]-6-methylphenyl] thiocyanate.

Molecular Properties

Compound Name[2-fluoro-4-[2-[2-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]-6-methylphenyl] thiocyanate
PubChem CID155260923
Molecular FormulaC23H12F5NOS
Molecular Weight445.41 g/mol
Exact Mass445.06
IUPAC Name[2-fluoro-4-[2-[2-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]-6-methylphenyl] thiocyanate
SMILESCc1cc(C#Cc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2F)cc(F)c1SC#N
InChIInChI=1S/C23H12F5NOS/c1-14-10-15(11-21(25)22(14)31-13-29)2-3-17-4-5-18(12-20(17)24)16-6-8-19(9-7-16)30-23(26,27)28/h4-12H,1H3
InChIKeyUWXWAPAYYDUKSK-UHFFFAOYSA-N
XLogP6.81
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.41
LogP ≤ 56.81
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-fluoro-4-[2-[2-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]-6-methylphenyl] 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-methyl-4-[2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]phenyl] thiocyanate
CID 155260926
[4-[2-[3-ethyl-4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]-2,6-difluorophenyl] thiocyanate
CID 155260835
1-[2-[4-(4-chlorophenyl)phenyl]ethynyl]-2-fluoro-4-methylbenzene;1,3-difluoro-5-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]-2-isothiocyanatobenzene;1,3-difluoro-2-isothiocyanato-5-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene;2-fluoro-1-[2-[4-(4-fluorophenyl)phenyl]ethynyl]-4-methylbenzene;2-fluoro-4-methyl-1-[4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]benzene
CID 158888323
[5-chloro-6-[3-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]-3-pyridinyl] thiocyanate
CID 164525952
[2,6-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl] thiocyanate;ethane
CID 145192915
methane;1,2,3-trifluoro-5-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]benzene
CID 157198263
[2,6-difluoro-4-(2-phenylethynyl)phenyl] thiocyanate
CID 126684326
[4-[2-(2-cyclopropyl-3-fluoro-4-methylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate
CID 142543758
3-[3,5-difluoro-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]prop-2-ynenitrile
CID 176750994
4-[3-fluoro-4-[2-(4-methoxyphenyl)ethynyl]phenyl]benzenethiol
CID 145312797
1-isothiocyanato-2-methyl-4-[4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]benzene
CID 155260774

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-[2-[2-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]-6-methylphenyl] thiocyanate?
The IUPAC name of [2-fluoro-4-[2-[2-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]-6-methylphenyl] thiocyanate (CID 155260923) is [2-fluoro-4-[2-[2-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]-6-methylphenyl] thiocyanate.
What is the SMILES notation for [2-fluoro-4-[2-[2-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]-6-methylphenyl] thiocyanate?
The canonical SMILES for [2-fluoro-4-[2-[2-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]-6-methylphenyl] thiocyanate is Cc1cc(C#Cc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2F)cc(F)c1SC#N.
What is the InChIKey of [2-fluoro-4-[2-[2-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]-6-methylphenyl] thiocyanate?
The InChIKey is UWXWAPAYYDUKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12F5NOS/c1-14-10-15(11-21(25)22(14)31-13-29)2-3-17-4-5-18(12-20(17)24)16-6-8-19(9-7-16)30-23(26,27)28/h4-12H,1H3.
What are the key properties of [2-fluoro-4-[2-[2-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]-6-methylphenyl] thiocyanate?
[2-fluoro-4-[2-[2-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]-6-methylphenyl] thiocyanate has a molecular weight of 445.41 g/mol, XLogP of 6.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-[2-[2-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]-6-methylphenyl] thiocyanate is sourced from PubChem (CID 155260923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).