[4-[2-[3-ethyl-4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]-2,6-difluorophenyl] thiocyanate

C24H14F5NOS — CID 155260835

IUPAC[4-[2-[3-ethyl-4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]-2,6-difluorophenyl] thiocyanate
SMILESCCc1cc(C#Cc2cc(F)c(SC#N)c(F)c2)ccc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H14F5NOS/c1-2-17-11-15(3-4-16-12-21(25)23(32-14-30)22(26)13-16)5-10-20(17)18-6-8-19(9-7-18)31-24(27,28)29/h5-13H,2H2,1H3
InChIKeyHEUXQAGVSQZKJW-UHFFFAOYSA-N
MW459.44 g/mol
LogP7.07
Rot. Bonds4

About [4-[2-[3-ethyl-4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]-2,6-difluorophenyl] thiocyanate

[4-[2-[3-ethyl-4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]-2,6-difluorophenyl] thiocyanate (PubChem CID 155260835) has the molecular formula C24H14F5NOS and a molecular weight of 459.44 g/mol. Its IUPAC name is [4-[2-[3-ethyl-4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]-2,6-difluorophenyl] thiocyanate.

Molecular Properties

Compound Name[4-[2-[3-ethyl-4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]-2,6-difluorophenyl] thiocyanate
PubChem CID155260835
Molecular FormulaC24H14F5NOS
Molecular Weight459.44 g/mol
Exact Mass459.07
IUPAC Name[4-[2-[3-ethyl-4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]-2,6-difluorophenyl] thiocyanate
SMILESCCc1cc(C#Cc2cc(F)c(SC#N)c(F)c2)ccc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H14F5NOS/c1-2-17-11-15(3-4-16-12-21(25)23(32-14-30)22(26)13-16)5-10-20(17)18-6-8-19(9-7-18)31-24(27,28)29/h5-13H,2H2,1H3
InChIKeyHEUXQAGVSQZKJW-UHFFFAOYSA-N
XLogP7.07
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.44
LogP ≤ 57.07
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'}

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Related Compounds

[2-fluoro-4-[2-[2-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]-6-methylphenyl] thiocyanate
CID 155260923
2-fluoro-1-(4-pentoxyphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
CID 151633281
[2-methyl-4-[2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]phenyl] thiocyanate
CID 155260926
[4-[2-(3,5-diethylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate
CID 138486950
[2,6-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl] thiocyanate;ethane
CID 145192915
[2-methyl-4-[3-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]phenyl] thiocyanate
CID 155260675
3-[3,5-difluoro-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]prop-2-ynenitrile
CID 176750994
[2,6-difluoro-4-(2-phenylethynyl)phenyl] thiocyanate
CID 126684326
1-(4-ethylphenyl)-2,3-difluoro-4-[4-(trifluoromethoxy)phenyl]benzene
CID 70388417
1-fluoro-6-[2-(4-heptylphenyl)ethynyl]-2-[4-(trifluoromethoxy)phenyl]naphthalene
CID 139850527
[4-[2-(4-butylsulfanylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate;ethane
CID 145339495
4-(4-bromophenyl)-3-ethylbenzonitrile
CID 145051253

Frequently Asked Questions

What is the IUPAC name of [4-[2-[3-ethyl-4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]-2,6-difluorophenyl] thiocyanate?
The IUPAC name of [4-[2-[3-ethyl-4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]-2,6-difluorophenyl] thiocyanate (CID 155260835) is [4-[2-[3-ethyl-4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]-2,6-difluorophenyl] thiocyanate.
What is the SMILES notation for [4-[2-[3-ethyl-4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]-2,6-difluorophenyl] thiocyanate?
The canonical SMILES for [4-[2-[3-ethyl-4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]-2,6-difluorophenyl] thiocyanate is CCc1cc(C#Cc2cc(F)c(SC#N)c(F)c2)ccc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [4-[2-[3-ethyl-4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]-2,6-difluorophenyl] thiocyanate?
The InChIKey is HEUXQAGVSQZKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F5NOS/c1-2-17-11-15(3-4-16-12-21(25)23(32-14-30)22(26)13-16)5-10-20(17)18-6-8-19(9-7-18)31-24(27,28)29/h5-13H,2H2,1H3.
What are the key properties of [4-[2-[3-ethyl-4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]-2,6-difluorophenyl] thiocyanate?
[4-[2-[3-ethyl-4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]-2,6-difluorophenyl] thiocyanate has a molecular weight of 459.44 g/mol, XLogP of 7.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[3-ethyl-4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]-2,6-difluorophenyl] thiocyanate is sourced from PubChem (CID 155260835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).