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

C22H11F7N2O2 — CID 22079270

IUPAC2-(4-fluorophenyl)-4-[3-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)phthalazin-1-one
SMILESO=c1c2cc(C(F)(F)F)ccc2c(-c2cccc(OC(F)(F)F)c2)nn1-c1ccc(F)cc1
InChIInChI=1S/C22H11F7N2O2/c23-14-5-7-15(8-6-14)31-20(32)18-11-13(21(24,25)26)4-9-17(18)19(30-31)12-2-1-3-16(10-12)33-22(27,28)29/h1-11H
InChIKeyLWQVZYRRPJXJHA-UHFFFAOYSA-N
MW468.33 g/mol
LogP6.11
Rot. Bonds3

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

2-(4-fluorophenyl)-4-[3-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)phthalazin-1-one (PubChem CID 22079270) has the molecular formula C22H11F7N2O2 and a molecular weight of 468.33 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-[3-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)phthalazin-1-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-[3-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)phthalazin-1-one
PubChem CID22079270
Molecular FormulaC22H11F7N2O2
Molecular Weight468.33 g/mol
Exact Mass468.07
IUPAC Name2-(4-fluorophenyl)-4-[3-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)phthalazin-1-one
SMILESO=c1c2cc(C(F)(F)F)ccc2c(-c2cccc(OC(F)(F)F)c2)nn1-c1ccc(F)cc1
InChIInChI=1S/C22H11F7N2O2/c23-14-5-7-15(8-6-14)31-20(32)18-11-13(21(24,25)26)4-9-17(18)19(30-31)12-2-1-3-16(10-12)33-22(27,28)29/h1-11H
InChIKeyLWQVZYRRPJXJHA-UHFFFAOYSA-N
XLogP6.11
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.33
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-[3-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)phthalazin-1-one?
The IUPAC name of 2-(4-fluorophenyl)-4-[3-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)phthalazin-1-one (CID 22079270) is 2-(4-fluorophenyl)-4-[3-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)phthalazin-1-one.
What is the SMILES notation for 2-(4-fluorophenyl)-4-[3-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)phthalazin-1-one?
The canonical SMILES for 2-(4-fluorophenyl)-4-[3-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)phthalazin-1-one is O=c1c2cc(C(F)(F)F)ccc2c(-c2cccc(OC(F)(F)F)c2)nn1-c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-4-[3-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)phthalazin-1-one?
The InChIKey is LWQVZYRRPJXJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11F7N2O2/c23-14-5-7-15(8-6-14)31-20(32)18-11-13(21(24,25)26)4-9-17(18)19(30-31)12-2-1-3-16(10-12)33-22(27,28)29/h1-11H.
What are the key properties of 2-(4-fluorophenyl)-4-[3-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)phthalazin-1-one?
2-(4-fluorophenyl)-4-[3-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)phthalazin-1-one has a molecular weight of 468.33 g/mol, XLogP of 6.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-[3-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)phthalazin-1-one is sourced from PubChem (CID 22079270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).