2-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-(trifluoromethyl)phenyl]phthalazin-1-one

C22H11F5N2O3 — CID 139660885

IUPAC2-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-(trifluoromethyl)phenyl]phthalazin-1-one
SMILESO=c1c2ccccc2cnn1-c1ccc(C(F)(F)F)c(-c2cccc3c2OC(F)(F)O3)c1
InChIInChI=1S/C22H11F5N2O3/c23-21(24,25)17-9-8-13(29-20(30)14-5-2-1-4-12(14)11-28-29)10-16(17)15-6-3-7-18-19(15)32-22(26,27)31-18/h1-11H
InChIKeyMDEUFBZUKOVUSQ-UHFFFAOYSA-N
MW446.33 g/mol
LogP5.39
Rot. Bonds2

About 2-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-(trifluoromethyl)phenyl]phthalazin-1-one

2-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-(trifluoromethyl)phenyl]phthalazin-1-one (PubChem CID 139660885) has the molecular formula C22H11F5N2O3 and a molecular weight of 446.33 g/mol. Its IUPAC name is 2-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-(trifluoromethyl)phenyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-(trifluoromethyl)phenyl]phthalazin-1-one
PubChem CID139660885
Molecular FormulaC22H11F5N2O3
Molecular Weight446.33 g/mol
Exact Mass446.07
IUPAC Name2-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-(trifluoromethyl)phenyl]phthalazin-1-one
SMILESO=c1c2ccccc2cnn1-c1ccc(C(F)(F)F)c(-c2cccc3c2OC(F)(F)O3)c1
InChIInChI=1S/C22H11F5N2O3/c23-21(24,25)17-9-8-13(29-20(30)14-5-2-1-4-12(14)11-28-29)10-16(17)15-6-3-7-18-19(15)32-22(26,27)31-18/h1-11H
InChIKeyMDEUFBZUKOVUSQ-UHFFFAOYSA-N
XLogP5.39
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.33
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-(trifluoromethyl)phenyl]phthalazin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-(trifluoromethyl)phenyl]phthalazin-1-one?
The IUPAC name of 2-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-(trifluoromethyl)phenyl]phthalazin-1-one (CID 139660885) is 2-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-(trifluoromethyl)phenyl]phthalazin-1-one.
What is the SMILES notation for 2-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-(trifluoromethyl)phenyl]phthalazin-1-one?
The canonical SMILES for 2-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-(trifluoromethyl)phenyl]phthalazin-1-one is O=c1c2ccccc2cnn1-c1ccc(C(F)(F)F)c(-c2cccc3c2OC(F)(F)O3)c1.
What is the InChIKey of 2-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-(trifluoromethyl)phenyl]phthalazin-1-one?
The InChIKey is MDEUFBZUKOVUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11F5N2O3/c23-21(24,25)17-9-8-13(29-20(30)14-5-2-1-4-12(14)11-28-29)10-16(17)15-6-3-7-18-19(15)32-22(26,27)31-18/h1-11H.
What are the key properties of 2-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-(trifluoromethyl)phenyl]phthalazin-1-one?
2-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-(trifluoromethyl)phenyl]phthalazin-1-one has a molecular weight of 446.33 g/mol, XLogP of 5.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-(trifluoromethyl)phenyl]phthalazin-1-one is sourced from PubChem (CID 139660885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).