4-(4-aminophenyl)-5-(trifluoromethyl)-2H-phthalazin-1-one

C15H10F3N3O — CID 68753469

IUPAC4-(4-aminophenyl)-5-(trifluoromethyl)-2H-phthalazin-1-one
SMILESNc1ccc(-c2n[nH]c(=O)c3cccc(C(F)(F)F)c23)cc1
InChIInChI=1S/C15H10F3N3O/c16-15(17,18)11-3-1-2-10-12(11)13(20-21-14(10)22)8-4-6-9(19)7-5-8/h1-7H,19H2,(H,21,22)
InChIKeyAAUUNKYIQFJGNQ-UHFFFAOYSA-N
MW305.26 g/mol
LogP3.19
Rot. Bonds1

About 4-(4-aminophenyl)-5-(trifluoromethyl)-2H-phthalazin-1-one

4-(4-aminophenyl)-5-(trifluoromethyl)-2H-phthalazin-1-one (PubChem CID 68753469) has the molecular formula C15H10F3N3O and a molecular weight of 305.26 g/mol. Its IUPAC name is 4-(4-aminophenyl)-5-(trifluoromethyl)-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-(4-aminophenyl)-5-(trifluoromethyl)-2H-phthalazin-1-one
PubChem CID68753469
Molecular FormulaC15H10F3N3O
Molecular Weight305.26 g/mol
Exact Mass305.08
IUPAC Name4-(4-aminophenyl)-5-(trifluoromethyl)-2H-phthalazin-1-one
SMILESNc1ccc(-c2n[nH]c(=O)c3cccc(C(F)(F)F)c23)cc1
InChIInChI=1S/C15H10F3N3O/c16-15(17,18)11-3-1-2-10-12(11)13(20-21-14(10)22)8-4-6-9(19)7-5-8/h1-7H,19H2,(H,21,22)
InChIKeyAAUUNKYIQFJGNQ-UHFFFAOYSA-N
XLogP3.19
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)-5-(trifluoromethyl)-2H-phthalazin-1-one?
The IUPAC name of 4-(4-aminophenyl)-5-(trifluoromethyl)-2H-phthalazin-1-one (CID 68753469) is 4-(4-aminophenyl)-5-(trifluoromethyl)-2H-phthalazin-1-one.
What is the SMILES notation for 4-(4-aminophenyl)-5-(trifluoromethyl)-2H-phthalazin-1-one?
The canonical SMILES for 4-(4-aminophenyl)-5-(trifluoromethyl)-2H-phthalazin-1-one is Nc1ccc(-c2n[nH]c(=O)c3cccc(C(F)(F)F)c23)cc1.
What is the InChIKey of 4-(4-aminophenyl)-5-(trifluoromethyl)-2H-phthalazin-1-one?
The InChIKey is AAUUNKYIQFJGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3O/c16-15(17,18)11-3-1-2-10-12(11)13(20-21-14(10)22)8-4-6-9(19)7-5-8/h1-7H,19H2,(H,21,22).
What are the key properties of 4-(4-aminophenyl)-5-(trifluoromethyl)-2H-phthalazin-1-one?
4-(4-aminophenyl)-5-(trifluoromethyl)-2H-phthalazin-1-one has a molecular weight of 305.26 g/mol, XLogP of 3.19, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)-5-(trifluoromethyl)-2H-phthalazin-1-one is sourced from PubChem (CID 68753469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).