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

C21H13F3N2O — CID 2796356

IUPAC2-phenyl-4-[3-(trifluoromethyl)phenyl]phthalazin-1-one
SMILESO=c1c2ccccc2c(-c2cccc(C(F)(F)F)c2)nn1-c1ccccc1
InChIInChI=1S/C21H13F3N2O/c22-21(23,24)15-8-6-7-14(13-15)19-17-11-4-5-12-18(17)20(27)26(25-19)16-9-2-1-3-10-16/h1-13H
InChIKeyLOWBNSHXLZXXTE-UHFFFAOYSA-N
MW366.34 g/mol
LogP5.07
Rot. Bonds2

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

2-phenyl-4-[3-(trifluoromethyl)phenyl]phthalazin-1-one (PubChem CID 2796356) has the molecular formula C21H13F3N2O and a molecular weight of 366.34 g/mol. Its IUPAC name is 2-phenyl-4-[3-(trifluoromethyl)phenyl]phthalazin-1-one.

Molecular Properties

Compound Name2-phenyl-4-[3-(trifluoromethyl)phenyl]phthalazin-1-one
PubChem CID2796356
Molecular FormulaC21H13F3N2O
Molecular Weight366.34 g/mol
Exact Mass366.10
IUPAC Name2-phenyl-4-[3-(trifluoromethyl)phenyl]phthalazin-1-one
SMILESO=c1c2ccccc2c(-c2cccc(C(F)(F)F)c2)nn1-c1ccccc1
InChIInChI=1S/C21H13F3N2O/c22-21(23,24)15-8-6-7-14(13-15)19-17-11-4-5-12-18(17)20(27)26(25-19)16-9-2-1-3-10-16/h1-13H
InChIKeyLOWBNSHXLZXXTE-UHFFFAOYSA-N
XLogP5.07
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.34
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1(2H)-Phthalazinone, 2,4-diphenyl-
CID 676336
3-methyl-4-oxo-N-[3-(trifluoromethyl)phenyl]phthalazine-1-carboxamide
CID 970816
4-Methyl-2-[3-(trifluoromethyl)phenyl]phthalazin-1-one
CID 890123
4-Methyl-2-phenyl-2H-phthalazin-1-one
CID 245552
N-{4-[(4R)-4-methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl]phenyl}-2-(trifluoromethyl)benzamide
CID 23647030
4-({4-Fluoro-3-[(4-phenylpiperazin-1-yl)carbonyl]phenyl}methyl)-1,2-dihydrophthalazin-1-one
CID 25133280
4-[[3,4-difluoro-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 145955549
4-[[3,4-difluoro-5-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 145962718
2-(3,5-dichlorophenyl)-4-phenyl-1(2H)-phthalazinone
CID 2806485
N-(2,4-dimethylphenyl)-4-(3-methyl-4-oxophthalazin-1-yl)benzamide
CID 1292350
N-(4-fluorophenyl)-4-(3-methyl-4-oxophthalazin-1-yl)benzamide
CID 1999173
N-methyl-4-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)-N-phenylbenzamide
CID 2035723

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-[3-(trifluoromethyl)phenyl]phthalazin-1-one?
The IUPAC name of 2-phenyl-4-[3-(trifluoromethyl)phenyl]phthalazin-1-one (CID 2796356) is 2-phenyl-4-[3-(trifluoromethyl)phenyl]phthalazin-1-one.
What is the SMILES notation for 2-phenyl-4-[3-(trifluoromethyl)phenyl]phthalazin-1-one?
The canonical SMILES for 2-phenyl-4-[3-(trifluoromethyl)phenyl]phthalazin-1-one is O=c1c2ccccc2c(-c2cccc(C(F)(F)F)c2)nn1-c1ccccc1.
What is the InChIKey of 2-phenyl-4-[3-(trifluoromethyl)phenyl]phthalazin-1-one?
The InChIKey is LOWBNSHXLZXXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N2O/c22-21(23,24)15-8-6-7-14(13-15)19-17-11-4-5-12-18(17)20(27)26(25-19)16-9-2-1-3-10-16/h1-13H.
What are the key properties of 2-phenyl-4-[3-(trifluoromethyl)phenyl]phthalazin-1-one?
2-phenyl-4-[3-(trifluoromethyl)phenyl]phthalazin-1-one has a molecular weight of 366.34 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-[3-(trifluoromethyl)phenyl]phthalazin-1-one is sourced from PubChem (CID 2796356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).