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

C22H12F6N2O2 — CID 22079228

IUPAC4-[3-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]phthalazin-1-one
SMILESO=c1c2ccccc2c(-c2cccc(OC(F)(F)F)c2)nn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H12F6N2O2/c23-21(24,25)14-8-10-15(11-9-14)30-20(31)18-7-2-1-6-17(18)19(29-30)13-4-3-5-16(12-13)32-22(26,27)28/h1-12H
InChIKeyYBXXRHZXQRTVTI-UHFFFAOYSA-N
MW450.34 g/mol
LogP5.97
Rot. Bonds3

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

4-[3-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]phthalazin-1-one (PubChem CID 22079228) has the molecular formula C22H12F6N2O2 and a molecular weight of 450.34 g/mol. Its IUPAC name is 4-[3-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]phthalazin-1-one.

Molecular Properties

Compound Name4-[3-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]phthalazin-1-one
PubChem CID22079228
Molecular FormulaC22H12F6N2O2
Molecular Weight450.34 g/mol
Exact Mass450.08
IUPAC Name4-[3-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]phthalazin-1-one
SMILESO=c1c2ccccc2c(-c2cccc(OC(F)(F)F)c2)nn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H12F6N2O2/c23-21(24,25)14-8-10-15(11-9-14)30-20(31)18-7-2-1-6-17(18)19(29-30)13-4-3-5-16(12-13)32-22(26,27)28/h1-12H
InChIKeyYBXXRHZXQRTVTI-UHFFFAOYSA-N
XLogP5.97
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.34
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]phthalazin-1-one?
The IUPAC name of 4-[3-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]phthalazin-1-one (CID 22079228) is 4-[3-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]phthalazin-1-one.
What is the SMILES notation for 4-[3-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]phthalazin-1-one?
The canonical SMILES for 4-[3-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]phthalazin-1-one is O=c1c2ccccc2c(-c2cccc(OC(F)(F)F)c2)nn1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-[3-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]phthalazin-1-one?
The InChIKey is YBXXRHZXQRTVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F6N2O2/c23-21(24,25)14-8-10-15(11-9-14)30-20(31)18-7-2-1-6-17(18)19(29-30)13-4-3-5-16(12-13)32-22(26,27)28/h1-12H.
What are the key properties of 4-[3-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]phthalazin-1-one?
4-[3-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]phthalazin-1-one has a molecular weight of 450.34 g/mol, XLogP of 5.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]phthalazin-1-one is sourced from PubChem (CID 22079228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).