1-(3,4-dimethylphenyl)-4-[3-(trifluoromethyl)phenoxy]phthalazine

C23H17F3N2O — CID 6408139

IUPAC1-(3,4-dimethylphenyl)-4-[3-(trifluoromethyl)phenoxy]phthalazine
SMILESCc1ccc(-c2nnc(Oc3cccc(C(F)(F)F)c3)c3ccccc23)cc1C
InChIInChI=1S/C23H17F3N2O/c1-14-10-11-16(12-15(14)2)21-19-8-3-4-9-20(19)22(28-27-21)29-18-7-5-6-17(13-18)23(24,25)26/h3-13H,1-2H3
InChIKeyJUPLHOWUAMMWJA-UHFFFAOYSA-N
MW394.40 g/mol
LogP6.72
Rot. Bonds3

About 1-(3,4-dimethylphenyl)-4-[3-(trifluoromethyl)phenoxy]phthalazine

1-(3,4-dimethylphenyl)-4-[3-(trifluoromethyl)phenoxy]phthalazine (PubChem CID 6408139) has the molecular formula C23H17F3N2O and a molecular weight of 394.40 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-4-[3-(trifluoromethyl)phenoxy]phthalazine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-4-[3-(trifluoromethyl)phenoxy]phthalazine
PubChem CID6408139
Molecular FormulaC23H17F3N2O
Molecular Weight394.40 g/mol
Exact Mass394.13
IUPAC Name1-(3,4-dimethylphenyl)-4-[3-(trifluoromethyl)phenoxy]phthalazine
SMILESCc1ccc(-c2nnc(Oc3cccc(C(F)(F)F)c3)c3ccccc23)cc1C
InChIInChI=1S/C23H17F3N2O/c1-14-10-11-16(12-15(14)2)21-19-8-3-4-9-20(19)22(28-27-21)29-18-7-5-6-17(13-18)23(24,25)26/h3-13H,1-2H3
InChIKeyJUPLHOWUAMMWJA-UHFFFAOYSA-N
XLogP6.72
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.40
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-4-[3-(trifluoromethyl)phenoxy]phthalazine?
The IUPAC name of 1-(3,4-dimethylphenyl)-4-[3-(trifluoromethyl)phenoxy]phthalazine (CID 6408139) is 1-(3,4-dimethylphenyl)-4-[3-(trifluoromethyl)phenoxy]phthalazine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-4-[3-(trifluoromethyl)phenoxy]phthalazine?
The canonical SMILES for 1-(3,4-dimethylphenyl)-4-[3-(trifluoromethyl)phenoxy]phthalazine is Cc1ccc(-c2nnc(Oc3cccc(C(F)(F)F)c3)c3ccccc23)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-4-[3-(trifluoromethyl)phenoxy]phthalazine?
The InChIKey is JUPLHOWUAMMWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O/c1-14-10-11-16(12-15(14)2)21-19-8-3-4-9-20(19)22(28-27-21)29-18-7-5-6-17(13-18)23(24,25)26/h3-13H,1-2H3.
What are the key properties of 1-(3,4-dimethylphenyl)-4-[3-(trifluoromethyl)phenoxy]phthalazine?
1-(3,4-dimethylphenyl)-4-[3-(trifluoromethyl)phenoxy]phthalazine has a molecular weight of 394.40 g/mol, XLogP of 6.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-4-[3-(trifluoromethyl)phenoxy]phthalazine is sourced from PubChem (CID 6408139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).