[2,6-difluoro-4-[4-(4-methylphenyl)phenyl]phenyl] thiocyanate

C20H13F2NS — CID 126575234

IUPAC[2,6-difluoro-4-[4-(4-methylphenyl)phenyl]phenyl] thiocyanate
SMILESCc1ccc(-c2ccc(-c3cc(F)c(SC#N)c(F)c3)cc2)cc1
InChIInChI=1S/C20H13F2NS/c1-13-2-4-14(5-3-13)15-6-8-16(9-7-15)17-10-18(21)20(24-12-23)19(22)11-17/h2-11H,1H3
InChIKeyZIKVZEQFOLVSCP-UHFFFAOYSA-N
MW337.39 g/mol
LogP6.18
Rot. Bonds3

About [2,6-difluoro-4-[4-(4-methylphenyl)phenyl]phenyl] thiocyanate

[2,6-difluoro-4-[4-(4-methylphenyl)phenyl]phenyl] thiocyanate (PubChem CID 126575234) has the molecular formula C20H13F2NS and a molecular weight of 337.39 g/mol. Its IUPAC name is [2,6-difluoro-4-[4-(4-methylphenyl)phenyl]phenyl] thiocyanate.

Molecular Properties

Compound Name[2,6-difluoro-4-[4-(4-methylphenyl)phenyl]phenyl] thiocyanate
PubChem CID126575234
Molecular FormulaC20H13F2NS
Molecular Weight337.39 g/mol
Exact Mass337.07
IUPAC Name[2,6-difluoro-4-[4-(4-methylphenyl)phenyl]phenyl] thiocyanate
SMILESCc1ccc(-c2ccc(-c3cc(F)c(SC#N)c(F)c3)cc2)cc1
InChIInChI=1S/C20H13F2NS/c1-13-2-4-14(5-3-13)15-6-8-16(9-7-15)17-10-18(21)20(24-12-23)19(22)11-17/h2-11H,1H3
InChIKeyZIKVZEQFOLVSCP-UHFFFAOYSA-N
XLogP6.18
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.39
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,6-difluoro-4-[4-(4-methylphenyl)phenyl]phenyl] thiocyanate?
The IUPAC name of [2,6-difluoro-4-[4-(4-methylphenyl)phenyl]phenyl] thiocyanate (CID 126575234) is [2,6-difluoro-4-[4-(4-methylphenyl)phenyl]phenyl] thiocyanate.
What is the SMILES notation for [2,6-difluoro-4-[4-(4-methylphenyl)phenyl]phenyl] thiocyanate?
The canonical SMILES for [2,6-difluoro-4-[4-(4-methylphenyl)phenyl]phenyl] thiocyanate is Cc1ccc(-c2ccc(-c3cc(F)c(SC#N)c(F)c3)cc2)cc1.
What is the InChIKey of [2,6-difluoro-4-[4-(4-methylphenyl)phenyl]phenyl] thiocyanate?
The InChIKey is ZIKVZEQFOLVSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2NS/c1-13-2-4-14(5-3-13)15-6-8-16(9-7-15)17-10-18(21)20(24-12-23)19(22)11-17/h2-11H,1H3.
What are the key properties of [2,6-difluoro-4-[4-(4-methylphenyl)phenyl]phenyl] thiocyanate?
[2,6-difluoro-4-[4-(4-methylphenyl)phenyl]phenyl] thiocyanate has a molecular weight of 337.39 g/mol, XLogP of 6.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-difluoro-4-[4-(4-methylphenyl)phenyl]phenyl] thiocyanate is sourced from PubChem (CID 126575234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).