4,6-difluoro-3-(3-fluoro-4-methylphenyl)-7-methyldibenzothiophene

C20H13F3S — CID 118458289

IUPAC4,6-difluoro-3-(3-fluoro-4-methylphenyl)-7-methyldibenzothiophene
SMILESCc1ccc(-c2ccc3c(sc4c(F)c(C)ccc43)c2F)cc1F
InChIInChI=1S/C20H13F3S/c1-10-3-5-12(9-16(10)21)13-7-8-15-14-6-4-11(2)17(22)19(14)24-20(15)18(13)23/h3-9H,1-2H3
InChIKeyJJTFRVNSDIWVKU-UHFFFAOYSA-N
MW342.39 g/mol
LogP6.76
Rot. Bonds1

About 4,6-difluoro-3-(3-fluoro-4-methylphenyl)-7-methyldibenzothiophene

4,6-difluoro-3-(3-fluoro-4-methylphenyl)-7-methyldibenzothiophene (PubChem CID 118458289) has the molecular formula C20H13F3S and a molecular weight of 342.39 g/mol. Its IUPAC name is 4,6-difluoro-3-(3-fluoro-4-methylphenyl)-7-methyldibenzothiophene.

Molecular Properties

Compound Name4,6-difluoro-3-(3-fluoro-4-methylphenyl)-7-methyldibenzothiophene
PubChem CID118458289
Molecular FormulaC20H13F3S
Molecular Weight342.39 g/mol
Exact Mass342.07
IUPAC Name4,6-difluoro-3-(3-fluoro-4-methylphenyl)-7-methyldibenzothiophene
SMILESCc1ccc(-c2ccc3c(sc4c(F)c(C)ccc43)c2F)cc1F
InChIInChI=1S/C20H13F3S/c1-10-3-5-12(9-16(10)21)13-7-8-15-14-6-4-11(2)17(22)19(14)24-20(15)18(13)23/h3-9H,1-2H3
InChIKeyJJTFRVNSDIWVKU-UHFFFAOYSA-N
XLogP6.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.39
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-3-(3-fluoro-4-methylphenyl)-7-methyldibenzothiophene?
The IUPAC name of 4,6-difluoro-3-(3-fluoro-4-methylphenyl)-7-methyldibenzothiophene (CID 118458289) is 4,6-difluoro-3-(3-fluoro-4-methylphenyl)-7-methyldibenzothiophene.
What is the SMILES notation for 4,6-difluoro-3-(3-fluoro-4-methylphenyl)-7-methyldibenzothiophene?
The canonical SMILES for 4,6-difluoro-3-(3-fluoro-4-methylphenyl)-7-methyldibenzothiophene is Cc1ccc(-c2ccc3c(sc4c(F)c(C)ccc43)c2F)cc1F.
What is the InChIKey of 4,6-difluoro-3-(3-fluoro-4-methylphenyl)-7-methyldibenzothiophene?
The InChIKey is JJTFRVNSDIWVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3S/c1-10-3-5-12(9-16(10)21)13-7-8-15-14-6-4-11(2)17(22)19(14)24-20(15)18(13)23/h3-9H,1-2H3.
What are the key properties of 4,6-difluoro-3-(3-fluoro-4-methylphenyl)-7-methyldibenzothiophene?
4,6-difluoro-3-(3-fluoro-4-methylphenyl)-7-methyldibenzothiophene has a molecular weight of 342.39 g/mol, XLogP of 6.76, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-3-(3-fluoro-4-methylphenyl)-7-methyldibenzothiophene is sourced from PubChem (CID 118458289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).