3,6-bis[(2,6-difluorophenyl)methyl]-4-methyl-5-methylsulfanylpyridazine

C20H16F4N2S — CID 169224869

IUPAC3,6-bis[(2,6-difluorophenyl)methyl]-4-methyl-5-methylsulfanylpyridazine
SMILESCSc1c(Cc2c(F)cccc2F)nnc(Cc2c(F)cccc2F)c1C
InChIInChI=1S/C20H16F4N2S/c1-11-18(9-12-14(21)5-3-6-15(12)22)25-26-19(20(11)27-2)10-13-16(23)7-4-8-17(13)24/h3-8H,9-10H2,1-2H3
InChIKeyHCCJIZUYJYVDAC-UHFFFAOYSA-N
MW392.42 g/mol
LogP5.24
Rot. Bonds5

About 3,6-bis[(2,6-difluorophenyl)methyl]-4-methyl-5-methylsulfanylpyridazine

3,6-bis[(2,6-difluorophenyl)methyl]-4-methyl-5-methylsulfanylpyridazine (PubChem CID 169224869) has the molecular formula C20H16F4N2S and a molecular weight of 392.42 g/mol. Its IUPAC name is 3,6-bis[(2,6-difluorophenyl)methyl]-4-methyl-5-methylsulfanylpyridazine.

Molecular Properties

Compound Name3,6-bis[(2,6-difluorophenyl)methyl]-4-methyl-5-methylsulfanylpyridazine
PubChem CID169224869
Molecular FormulaC20H16F4N2S
Molecular Weight392.42 g/mol
Exact Mass392.10
IUPAC Name3,6-bis[(2,6-difluorophenyl)methyl]-4-methyl-5-methylsulfanylpyridazine
SMILESCSc1c(Cc2c(F)cccc2F)nnc(Cc2c(F)cccc2F)c1C
InChIInChI=1S/C20H16F4N2S/c1-11-18(9-12-14(21)5-3-6-15(12)22)25-26-19(20(11)27-2)10-13-16(23)7-4-8-17(13)24/h3-8H,9-10H2,1-2H3
InChIKeyHCCJIZUYJYVDAC-UHFFFAOYSA-N
XLogP5.24
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.42
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis[(2,6-difluorophenyl)methyl]-4-methyl-5-methylsulfanylpyridazine?
The IUPAC name of 3,6-bis[(2,6-difluorophenyl)methyl]-4-methyl-5-methylsulfanylpyridazine (CID 169224869) is 3,6-bis[(2,6-difluorophenyl)methyl]-4-methyl-5-methylsulfanylpyridazine.
What is the SMILES notation for 3,6-bis[(2,6-difluorophenyl)methyl]-4-methyl-5-methylsulfanylpyridazine?
The canonical SMILES for 3,6-bis[(2,6-difluorophenyl)methyl]-4-methyl-5-methylsulfanylpyridazine is CSc1c(Cc2c(F)cccc2F)nnc(Cc2c(F)cccc2F)c1C.
What is the InChIKey of 3,6-bis[(2,6-difluorophenyl)methyl]-4-methyl-5-methylsulfanylpyridazine?
The InChIKey is HCCJIZUYJYVDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N2S/c1-11-18(9-12-14(21)5-3-6-15(12)22)25-26-19(20(11)27-2)10-13-16(23)7-4-8-17(13)24/h3-8H,9-10H2,1-2H3.
What are the key properties of 3,6-bis[(2,6-difluorophenyl)methyl]-4-methyl-5-methylsulfanylpyridazine?
3,6-bis[(2,6-difluorophenyl)methyl]-4-methyl-5-methylsulfanylpyridazine has a molecular weight of 392.42 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis[(2,6-difluorophenyl)methyl]-4-methyl-5-methylsulfanylpyridazine is sourced from PubChem (CID 169224869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).