4-[4-[3-(trifluoromethyl)anilino]phthalazin-1-yl]benzoic acid

C22H14F3N3O2 — CID 70224923

IUPAC4-[4-[3-(trifluoromethyl)anilino]phthalazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nnc(Nc3cccc(C(F)(F)F)c3)c3ccccc23)cc1
InChIInChI=1S/C22H14F3N3O2/c23-22(24,25)15-4-3-5-16(12-15)26-20-18-7-2-1-6-17(18)19(27-28-20)13-8-10-14(11-9-13)21(29)30/h1-12H,(H,26,28)(H,29,30)
InChIKeyVQCFQSFUPVUVIZ-UHFFFAOYSA-N
MW409.37 g/mol
LogP5.76
Rot. Bonds4

About 4-[4-[3-(trifluoromethyl)anilino]phthalazin-1-yl]benzoic acid

4-[4-[3-(trifluoromethyl)anilino]phthalazin-1-yl]benzoic acid (PubChem CID 70224923) has the molecular formula C22H14F3N3O2 and a molecular weight of 409.37 g/mol. Its IUPAC name is 4-[4-[3-(trifluoromethyl)anilino]phthalazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[3-(trifluoromethyl)anilino]phthalazin-1-yl]benzoic acid
PubChem CID70224923
Molecular FormulaC22H14F3N3O2
Molecular Weight409.37 g/mol
Exact Mass409.10
IUPAC Name4-[4-[3-(trifluoromethyl)anilino]phthalazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nnc(Nc3cccc(C(F)(F)F)c3)c3ccccc23)cc1
InChIInChI=1S/C22H14F3N3O2/c23-22(24,25)15-4-3-5-16(12-15)26-20-18-7-2-1-6-17(18)19(27-28-20)13-8-10-14(11-9-13)21(29)30/h1-12H,(H,26,28)(H,29,30)
InChIKeyVQCFQSFUPVUVIZ-UHFFFAOYSA-N
XLogP5.76
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.37
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(trifluoromethyl)anilino]phthalazin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[3-(trifluoromethyl)anilino]phthalazin-1-yl]benzoic acid (CID 70224923) is 4-[4-[3-(trifluoromethyl)anilino]phthalazin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[3-(trifluoromethyl)anilino]phthalazin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[3-(trifluoromethyl)anilino]phthalazin-1-yl]benzoic acid is O=C(O)c1ccc(-c2nnc(Nc3cccc(C(F)(F)F)c3)c3ccccc23)cc1.
What is the InChIKey of 4-[4-[3-(trifluoromethyl)anilino]phthalazin-1-yl]benzoic acid?
The InChIKey is VQCFQSFUPVUVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N3O2/c23-22(24,25)15-4-3-5-16(12-15)26-20-18-7-2-1-6-17(18)19(27-28-20)13-8-10-14(11-9-13)21(29)30/h1-12H,(H,26,28)(H,29,30).
What are the key properties of 4-[4-[3-(trifluoromethyl)anilino]phthalazin-1-yl]benzoic acid?
4-[4-[3-(trifluoromethyl)anilino]phthalazin-1-yl]benzoic acid has a molecular weight of 409.37 g/mol, XLogP of 5.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(trifluoromethyl)anilino]phthalazin-1-yl]benzoic acid is sourced from PubChem (CID 70224923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).