1-(5-bromo-2-fluorophenyl)-4-(2-fluorophenyl)-2-methyl-3-methylsulfanylnaphthalene

C24H17BrF2S — CID 130214170

IUPAC1-(5-bromo-2-fluorophenyl)-4-(2-fluorophenyl)-2-methyl-3-methylsulfanylnaphthalene
SMILESCSc1c(C)c(-c2cc(Br)ccc2F)c2ccccc2c1-c1ccccc1F
InChIInChI=1S/C24H17BrF2S/c1-14-22(19-13-15(25)11-12-21(19)27)16-7-3-4-8-17(16)23(24(14)28-2)18-9-5-6-10-20(18)26/h3-13H,1-2H3
InChIKeyKHASVOBWTYZYCZ-UHFFFAOYSA-N
MW455.37 g/mol
LogP8.24
Rot. Bonds3

About 1-(5-bromo-2-fluorophenyl)-4-(2-fluorophenyl)-2-methyl-3-methylsulfanylnaphthalene

1-(5-bromo-2-fluorophenyl)-4-(2-fluorophenyl)-2-methyl-3-methylsulfanylnaphthalene (PubChem CID 130214170) has the molecular formula C24H17BrF2S and a molecular weight of 455.37 g/mol. Its IUPAC name is 1-(5-bromo-2-fluorophenyl)-4-(2-fluorophenyl)-2-methyl-3-methylsulfanylnaphthalene.

Molecular Properties

Compound Name1-(5-bromo-2-fluorophenyl)-4-(2-fluorophenyl)-2-methyl-3-methylsulfanylnaphthalene
PubChem CID130214170
Molecular FormulaC24H17BrF2S
Molecular Weight455.37 g/mol
Exact Mass454.02
IUPAC Name1-(5-bromo-2-fluorophenyl)-4-(2-fluorophenyl)-2-methyl-3-methylsulfanylnaphthalene
SMILESCSc1c(C)c(-c2cc(Br)ccc2F)c2ccccc2c1-c1ccccc1F
InChIInChI=1S/C24H17BrF2S/c1-14-22(19-13-15(25)11-12-21(19)27)16-7-3-4-8-17(16)23(24(14)28-2)18-9-5-6-10-20(18)26/h3-13H,1-2H3
InChIKeyKHASVOBWTYZYCZ-UHFFFAOYSA-N
XLogP8.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.37
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-fluorophenyl)-4-(2-fluorophenyl)-2-methyl-3-methylsulfanylnaphthalene?
The IUPAC name of 1-(5-bromo-2-fluorophenyl)-4-(2-fluorophenyl)-2-methyl-3-methylsulfanylnaphthalene (CID 130214170) is 1-(5-bromo-2-fluorophenyl)-4-(2-fluorophenyl)-2-methyl-3-methylsulfanylnaphthalene.
What is the SMILES notation for 1-(5-bromo-2-fluorophenyl)-4-(2-fluorophenyl)-2-methyl-3-methylsulfanylnaphthalene?
The canonical SMILES for 1-(5-bromo-2-fluorophenyl)-4-(2-fluorophenyl)-2-methyl-3-methylsulfanylnaphthalene is CSc1c(C)c(-c2cc(Br)ccc2F)c2ccccc2c1-c1ccccc1F.
What is the InChIKey of 1-(5-bromo-2-fluorophenyl)-4-(2-fluorophenyl)-2-methyl-3-methylsulfanylnaphthalene?
The InChIKey is KHASVOBWTYZYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrF2S/c1-14-22(19-13-15(25)11-12-21(19)27)16-7-3-4-8-17(16)23(24(14)28-2)18-9-5-6-10-20(18)26/h3-13H,1-2H3.
What are the key properties of 1-(5-bromo-2-fluorophenyl)-4-(2-fluorophenyl)-2-methyl-3-methylsulfanylnaphthalene?
1-(5-bromo-2-fluorophenyl)-4-(2-fluorophenyl)-2-methyl-3-methylsulfanylnaphthalene has a molecular weight of 455.37 g/mol, XLogP of 8.24, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-fluorophenyl)-4-(2-fluorophenyl)-2-methyl-3-methylsulfanylnaphthalene is sourced from PubChem (CID 130214170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).