7,8-dimethoxy-2-[2-(trifluoromethyl)phenyl]phthalazin-1-one

C17H13F3N2O3 — CID 17472356

IUPAC7,8-dimethoxy-2-[2-(trifluoromethyl)phenyl]phthalazin-1-one
SMILESCOc1ccc2cnn(-c3ccccc3C(F)(F)F)c(=O)c2c1OC
InChIInChI=1S/C17H13F3N2O3/c1-24-13-8-7-10-9-21-22(16(23)14(10)15(13)25-2)12-6-4-3-5-11(12)17(18,19)20/h3-9H,1-2H3
InChIKeyHRZREVZZNBAWRK-UHFFFAOYSA-N
MW350.30 g/mol
LogP3.42
Rot. Bonds3

About 7,8-dimethoxy-2-[2-(trifluoromethyl)phenyl]phthalazin-1-one

7,8-dimethoxy-2-[2-(trifluoromethyl)phenyl]phthalazin-1-one (PubChem CID 17472356) has the molecular formula C17H13F3N2O3 and a molecular weight of 350.30 g/mol. Its IUPAC name is 7,8-dimethoxy-2-[2-(trifluoromethyl)phenyl]phthalazin-1-one.

Molecular Properties

Compound Name7,8-dimethoxy-2-[2-(trifluoromethyl)phenyl]phthalazin-1-one
PubChem CID17472356
Molecular FormulaC17H13F3N2O3
Molecular Weight350.30 g/mol
Exact Mass350.09
IUPAC Name7,8-dimethoxy-2-[2-(trifluoromethyl)phenyl]phthalazin-1-one
SMILESCOc1ccc2cnn(-c3ccccc3C(F)(F)F)c(=O)c2c1OC
InChIInChI=1S/C17H13F3N2O3/c1-24-13-8-7-10-9-21-22(16(23)14(10)15(13)25-2)12-6-4-3-5-11(12)17(18,19)20/h3-9H,1-2H3
InChIKeyHRZREVZZNBAWRK-UHFFFAOYSA-N
XLogP3.42
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-2-[2-(trifluoromethyl)phenyl]phthalazin-1-one?
The IUPAC name of 7,8-dimethoxy-2-[2-(trifluoromethyl)phenyl]phthalazin-1-one (CID 17472356) is 7,8-dimethoxy-2-[2-(trifluoromethyl)phenyl]phthalazin-1-one.
What is the SMILES notation for 7,8-dimethoxy-2-[2-(trifluoromethyl)phenyl]phthalazin-1-one?
The canonical SMILES for 7,8-dimethoxy-2-[2-(trifluoromethyl)phenyl]phthalazin-1-one is COc1ccc2cnn(-c3ccccc3C(F)(F)F)c(=O)c2c1OC.
What is the InChIKey of 7,8-dimethoxy-2-[2-(trifluoromethyl)phenyl]phthalazin-1-one?
The InChIKey is HRZREVZZNBAWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O3/c1-24-13-8-7-10-9-21-22(16(23)14(10)15(13)25-2)12-6-4-3-5-11(12)17(18,19)20/h3-9H,1-2H3.
What are the key properties of 7,8-dimethoxy-2-[2-(trifluoromethyl)phenyl]phthalazin-1-one?
7,8-dimethoxy-2-[2-(trifluoromethyl)phenyl]phthalazin-1-one has a molecular weight of 350.30 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-2-[2-(trifluoromethyl)phenyl]phthalazin-1-one is sourced from PubChem (CID 17472356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).