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

C20H12F3NS — CID 126575236

IUPAC[2,6-difluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl] thiocyanate
SMILESCc1ccc(-c2ccc(-c3cc(F)c(SC#N)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C20H12F3NS/c1-12-2-4-13(5-3-12)14-6-7-16(17(21)8-14)15-9-18(22)20(25-11-24)19(23)10-15/h2-10H,1H3
InChIKeyVIXIPNOUDODRAI-UHFFFAOYSA-N
MW355.38 g/mol
LogP6.32
Rot. Bonds3

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

[2,6-difluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl] thiocyanate (PubChem CID 126575236) has the molecular formula C20H12F3NS and a molecular weight of 355.38 g/mol. Its IUPAC name is [2,6-difluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl] thiocyanate.

Molecular Properties

Compound Name[2,6-difluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl] thiocyanate
PubChem CID126575236
Molecular FormulaC20H12F3NS
Molecular Weight355.38 g/mol
Exact Mass355.06
IUPAC Name[2,6-difluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl] thiocyanate
SMILESCc1ccc(-c2ccc(-c3cc(F)c(SC#N)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C20H12F3NS/c1-12-2-4-13(5-3-12)14-6-7-16(17(21)8-14)15-9-18(22)20(25-11-24)19(23)10-15/h2-10H,1H3
InChIKeyVIXIPNOUDODRAI-UHFFFAOYSA-N
XLogP6.32
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.38
LogP ≤ 56.32
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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Related Compounds

2,6-difluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]benzonitrile
CID 90211912
1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-methylphenyl)phenyl]phenyl]benzene
CID 59814115
1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-methylphenyl)phenyl]phenyl]benzene
CID 158177832
[2,6-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl] thiocyanate;ethane
CID 145192915
2-fluoro-1-[3-fluoro-4-(4-methylphenyl)phenyl]-4-(4-methylphenyl)benzene;methane
CID 161341950
1,3-difluoro-2-(fluoromethyl)-5-[2-fluoro-4-(4-methylphenyl)phenyl]benzene
CID 59557505
2-fluoro-1-(4-iodophenyl)-4-(4-methylphenyl)benzene
CID 130468833
1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-(trifluoromethyl)benzene;methane
CID 159994488
1,3-difluoro-5-(4-methylphenyl)-2-methylsulfanylbenzene
CID 163198061
2-fluoro-1-(2-fluoro-4-methylphenyl)-4-methylbenzene;2-fluoro-1-methyl-4-(4-methylphenyl)benzene;2-fluoro-4-methyl-1-(4-methylphenyl)benzene
CID 144612336
4-(2-fluoro-4-methylphenyl)benzonitrile
CID 18724351
[4-(3-ethylphenyl)-2,6-difluorophenyl] thiocyanate
CID 146341320

Frequently Asked Questions

What is the IUPAC name of [2,6-difluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl] thiocyanate?
The IUPAC name of [2,6-difluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl] thiocyanate (CID 126575236) is [2,6-difluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl] thiocyanate.
What is the SMILES notation for [2,6-difluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl] thiocyanate?
The canonical SMILES for [2,6-difluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl] thiocyanate is Cc1ccc(-c2ccc(-c3cc(F)c(SC#N)c(F)c3)c(F)c2)cc1.
What is the InChIKey of [2,6-difluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl] thiocyanate?
The InChIKey is VIXIPNOUDODRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3NS/c1-12-2-4-13(5-3-12)14-6-7-16(17(21)8-14)15-9-18(22)20(25-11-24)19(23)10-15/h2-10H,1H3.
What are the key properties of [2,6-difluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl] thiocyanate?
[2,6-difluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl] thiocyanate has a molecular weight of 355.38 g/mol, XLogP of 6.32, 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-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl] thiocyanate is sourced from PubChem (CID 126575236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).