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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Related Compounds

4-Phenyl-1-(2H)-phthalazinone
CID 219150
4-(3-amino-4-methylphenyl)-2H-phthalazin-1-one
CID 662720
4-(3,4-diaminophenyl)-1(2H)-phthalazinone
CID 677574
2-((4-Acetylphenyl)hydrazinylidene)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetamide
CID 5823908
N-{4-[(4R)-4-methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl]phenyl}-2-(trifluoromethyl)benzamide
CID 23647030
4-[(2-aminophenyl)methyl]-2H-phthalazin-1-one
CID 66897267
2-phenyl-4-[3-(trifluoromethyl)phenyl]phthalazin-1(2H)-one
CID 2796356
4-{[4-(trifluoromethyl)anilino]methyl}-1(2H)-phthalazinone
CID 4516216
Benzo(h)cinnolin-3(2H)-one, 4,4a,5,6-tetrahydro-8-amino-, (+-)-
CID 13603301
4-(4-Fluorophenyl)-1,2-dihydrophthalazin-1-one
CID 722258
2-((4-Acetylphenyl)diazenyl)-2-(3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene)acetamide
CID 3429861
2,2,2-Trifluoro-N-[3-(4-oxo-3,4-dihydro-phthalazin-1-ylmethyl)-phenyl]-acetamide
CID 44402080

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).