1-(difluoromethylsulfanyl)-4-(4-methylphenyl)phthalazine

C16H12F2N2S — CID 6401207

IUPAC1-(difluoromethylsulfanyl)-4-(4-methylphenyl)phthalazine
SMILESCc1ccc(-c2nnc(SC(F)F)c3ccccc23)cc1
InChIInChI=1S/C16H12F2N2S/c1-10-6-8-11(9-7-10)14-12-4-2-3-5-13(12)15(20-19-14)21-16(17)18/h2-9,16H,1H3
InChIKeyMWFUFYORTWFTBF-UHFFFAOYSA-N
MW302.35 g/mol
LogP4.92
Rot. Bonds3

About 1-(difluoromethylsulfanyl)-4-(4-methylphenyl)phthalazine

1-(difluoromethylsulfanyl)-4-(4-methylphenyl)phthalazine (PubChem CID 6401207) has the molecular formula C16H12F2N2S and a molecular weight of 302.35 g/mol. Its IUPAC name is 1-(difluoromethylsulfanyl)-4-(4-methylphenyl)phthalazine.

Molecular Properties

Compound Name1-(difluoromethylsulfanyl)-4-(4-methylphenyl)phthalazine
PubChem CID6401207
Molecular FormulaC16H12F2N2S
Molecular Weight302.35 g/mol
Exact Mass302.07
IUPAC Name1-(difluoromethylsulfanyl)-4-(4-methylphenyl)phthalazine
SMILESCc1ccc(-c2nnc(SC(F)F)c3ccccc23)cc1
InChIInChI=1S/C16H12F2N2S/c1-10-6-8-11(9-7-10)14-12-4-2-3-5-13(12)15(20-19-14)21-16(17)18/h2-9,16H,1H3
InChIKeyMWFUFYORTWFTBF-UHFFFAOYSA-N
XLogP4.92
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethylsulfanyl)-4-(4-methylphenyl)phthalazine?
The IUPAC name of 1-(difluoromethylsulfanyl)-4-(4-methylphenyl)phthalazine (CID 6401207) is 1-(difluoromethylsulfanyl)-4-(4-methylphenyl)phthalazine.
What is the SMILES notation for 1-(difluoromethylsulfanyl)-4-(4-methylphenyl)phthalazine?
The canonical SMILES for 1-(difluoromethylsulfanyl)-4-(4-methylphenyl)phthalazine is Cc1ccc(-c2nnc(SC(F)F)c3ccccc23)cc1.
What is the InChIKey of 1-(difluoromethylsulfanyl)-4-(4-methylphenyl)phthalazine?
The InChIKey is MWFUFYORTWFTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N2S/c1-10-6-8-11(9-7-10)14-12-4-2-3-5-13(12)15(20-19-14)21-16(17)18/h2-9,16H,1H3.
What are the key properties of 1-(difluoromethylsulfanyl)-4-(4-methylphenyl)phthalazine?
1-(difluoromethylsulfanyl)-4-(4-methylphenyl)phthalazine has a molecular weight of 302.35 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethylsulfanyl)-4-(4-methylphenyl)phthalazine is sourced from PubChem (CID 6401207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).