2-(4-fluorophenyl)-7-methyl-4-[3-(trifluoromethoxy)phenyl]phthalazin-1-one

C22H14F4N2O2 — CID 22079221

IUPAC2-(4-fluorophenyl)-7-methyl-4-[3-(trifluoromethoxy)phenyl]phthalazin-1-one
SMILESCc1ccc2c(-c3cccc(OC(F)(F)F)c3)nn(-c3ccc(F)cc3)c(=O)c2c1
InChIInChI=1S/C22H14F4N2O2/c1-13-5-10-18-19(11-13)21(29)28(16-8-6-15(23)7-9-16)27-20(18)14-3-2-4-17(12-14)30-22(24,25)26/h2-12H,1H3
InChIKeyAOOCMEQHECOHRU-UHFFFAOYSA-N
MW414.36 g/mol
LogP5.40
Rot. Bonds3

About 2-(4-fluorophenyl)-7-methyl-4-[3-(trifluoromethoxy)phenyl]phthalazin-1-one

2-(4-fluorophenyl)-7-methyl-4-[3-(trifluoromethoxy)phenyl]phthalazin-1-one (PubChem CID 22079221) has the molecular formula C22H14F4N2O2 and a molecular weight of 414.36 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-7-methyl-4-[3-(trifluoromethoxy)phenyl]phthalazin-1-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-7-methyl-4-[3-(trifluoromethoxy)phenyl]phthalazin-1-one
PubChem CID22079221
Molecular FormulaC22H14F4N2O2
Molecular Weight414.36 g/mol
Exact Mass414.10
IUPAC Name2-(4-fluorophenyl)-7-methyl-4-[3-(trifluoromethoxy)phenyl]phthalazin-1-one
SMILESCc1ccc2c(-c3cccc(OC(F)(F)F)c3)nn(-c3ccc(F)cc3)c(=O)c2c1
InChIInChI=1S/C22H14F4N2O2/c1-13-5-10-18-19(11-13)21(29)28(16-8-6-15(23)7-9-16)27-20(18)14-3-2-4-17(12-14)30-22(24,25)26/h2-12H,1H3
InChIKeyAOOCMEQHECOHRU-UHFFFAOYSA-N
XLogP5.40
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.36
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-7-methyl-4-[3-(trifluoromethoxy)phenyl]phthalazin-1-one?
The IUPAC name of 2-(4-fluorophenyl)-7-methyl-4-[3-(trifluoromethoxy)phenyl]phthalazin-1-one (CID 22079221) is 2-(4-fluorophenyl)-7-methyl-4-[3-(trifluoromethoxy)phenyl]phthalazin-1-one.
What is the SMILES notation for 2-(4-fluorophenyl)-7-methyl-4-[3-(trifluoromethoxy)phenyl]phthalazin-1-one?
The canonical SMILES for 2-(4-fluorophenyl)-7-methyl-4-[3-(trifluoromethoxy)phenyl]phthalazin-1-one is Cc1ccc2c(-c3cccc(OC(F)(F)F)c3)nn(-c3ccc(F)cc3)c(=O)c2c1.
What is the InChIKey of 2-(4-fluorophenyl)-7-methyl-4-[3-(trifluoromethoxy)phenyl]phthalazin-1-one?
The InChIKey is AOOCMEQHECOHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F4N2O2/c1-13-5-10-18-19(11-13)21(29)28(16-8-6-15(23)7-9-16)27-20(18)14-3-2-4-17(12-14)30-22(24,25)26/h2-12H,1H3.
What are the key properties of 2-(4-fluorophenyl)-7-methyl-4-[3-(trifluoromethoxy)phenyl]phthalazin-1-one?
2-(4-fluorophenyl)-7-methyl-4-[3-(trifluoromethoxy)phenyl]phthalazin-1-one has a molecular weight of 414.36 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-7-methyl-4-[3-(trifluoromethoxy)phenyl]phthalazin-1-one is sourced from PubChem (CID 22079221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).