6-bromo-2-(2-chloro-6-fluorophenyl)-4-propan-2-ylphthalazin-1-one

C17H13BrClFN2O — CID 155209602

IUPAC6-bromo-2-(2-chloro-6-fluorophenyl)-4-propan-2-ylphthalazin-1-one
SMILESCC(C)c1nn(-c2c(F)cccc2Cl)c(=O)c2ccc(Br)cc12
InChIInChI=1S/C17H13BrClFN2O/c1-9(2)15-12-8-10(18)6-7-11(12)17(23)22(21-15)16-13(19)4-3-5-14(16)20/h3-9H,1-2H3
InChIKeyZIZLGKAADHFGEJ-UHFFFAOYSA-N
MW395.66 g/mol
LogP5.06
Rot. Bonds2

About 6-bromo-2-(2-chloro-6-fluorophenyl)-4-propan-2-ylphthalazin-1-one

6-bromo-2-(2-chloro-6-fluorophenyl)-4-propan-2-ylphthalazin-1-one (PubChem CID 155209602) has the molecular formula C17H13BrClFN2O and a molecular weight of 395.66 g/mol. Its IUPAC name is 6-bromo-2-(2-chloro-6-fluorophenyl)-4-propan-2-ylphthalazin-1-one.

Molecular Properties

Compound Name6-bromo-2-(2-chloro-6-fluorophenyl)-4-propan-2-ylphthalazin-1-one
PubChem CID155209602
Molecular FormulaC17H13BrClFN2O
Molecular Weight395.66 g/mol
Exact Mass393.99
IUPAC Name6-bromo-2-(2-chloro-6-fluorophenyl)-4-propan-2-ylphthalazin-1-one
SMILESCC(C)c1nn(-c2c(F)cccc2Cl)c(=O)c2ccc(Br)cc12
InChIInChI=1S/C17H13BrClFN2O/c1-9(2)15-12-8-10(18)6-7-11(12)17(23)22(21-15)16-13(19)4-3-5-14(16)20/h3-9H,1-2H3
InChIKeyZIZLGKAADHFGEJ-UHFFFAOYSA-N
XLogP5.06
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.66
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-Bromophenyl)-4-[(4-chlorophenyl)methyl]phthalazin-1-one
CID 15959092
2-(4-Bromophenyl)-4-[(2-chlorophenyl)methyl]phthalazin-1-one
CID 44411204
2-(2-Chlorophenyl)-4-methylphthalazin-1-one
CID 3474486
2-(2-Bromo-4-fluorophenyl)-4-methylphthalazin-1-one
CID 3353468
2-(4-Bromo-2-fluorophenyl)-4-methylphthalazin-1-one
CID 24156340
6-Bromo-2-(2-chloro-6-fluorophenyl)-4-prop-1-en-2-yl-3,4-dihydroisoquinolin-1-one
CID 155046762
6-Bromo-2-(2-chloro-6-fluorophenyl)-4-propan-2-ylisoquinolin-1-one
CID 155209619
6-Bromo-4-ethyl-2-(3-fluorophenyl)phthalazin-1-one
CID 155209630
6-Bromo-2-(3-fluorophenyl)-4-propan-2-ylphthalazin-1-one
CID 155209666
2-(2-Chloro-6-fluorophenyl)-6,7-difluoro-4-prop-1-en-2-ylphthalazin-1-one
CID 155209683
6-Bromo-2-(2-chloro-6-fluorophenyl)-7-fluoro-4-propan-2-ylphthalazin-1-one
CID 162440791
2-(2-Chloro-6-fluorophenyl)-7-fluoro-4-prop-1-en-2-ylphthalazin-1-one
CID 163211144

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(2-chloro-6-fluorophenyl)-4-propan-2-ylphthalazin-1-one?
The IUPAC name of 6-bromo-2-(2-chloro-6-fluorophenyl)-4-propan-2-ylphthalazin-1-one (CID 155209602) is 6-bromo-2-(2-chloro-6-fluorophenyl)-4-propan-2-ylphthalazin-1-one.
What is the SMILES notation for 6-bromo-2-(2-chloro-6-fluorophenyl)-4-propan-2-ylphthalazin-1-one?
The canonical SMILES for 6-bromo-2-(2-chloro-6-fluorophenyl)-4-propan-2-ylphthalazin-1-one is CC(C)c1nn(-c2c(F)cccc2Cl)c(=O)c2ccc(Br)cc12.
What is the InChIKey of 6-bromo-2-(2-chloro-6-fluorophenyl)-4-propan-2-ylphthalazin-1-one?
The InChIKey is ZIZLGKAADHFGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClFN2O/c1-9(2)15-12-8-10(18)6-7-11(12)17(23)22(21-15)16-13(19)4-3-5-14(16)20/h3-9H,1-2H3.
What are the key properties of 6-bromo-2-(2-chloro-6-fluorophenyl)-4-propan-2-ylphthalazin-1-one?
6-bromo-2-(2-chloro-6-fluorophenyl)-4-propan-2-ylphthalazin-1-one has a molecular weight of 395.66 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(2-chloro-6-fluorophenyl)-4-propan-2-ylphthalazin-1-one is sourced from PubChem (CID 155209602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).