6-bromo-2-(3-fluorophenyl)-4-propan-2-ylphthalazin-1-one

C17H14BrFN2O — CID 155209666

IUPAC6-bromo-2-(3-fluorophenyl)-4-propan-2-ylphthalazin-1-one
SMILESCC(C)c1nn(-c2cccc(F)c2)c(=O)c2ccc(Br)cc12
InChIInChI=1S/C17H14BrFN2O/c1-10(2)16-15-8-11(18)6-7-14(15)17(22)21(20-16)13-5-3-4-12(19)9-13/h3-10H,1-2H3
InChIKeyACFOIWNGVOBKTM-UHFFFAOYSA-N
MW361.21 g/mol
LogP4.41
Rot. Bonds2

About 6-bromo-2-(3-fluorophenyl)-4-propan-2-ylphthalazin-1-one

6-bromo-2-(3-fluorophenyl)-4-propan-2-ylphthalazin-1-one (PubChem CID 155209666) has the molecular formula C17H14BrFN2O and a molecular weight of 361.21 g/mol. Its IUPAC name is 6-bromo-2-(3-fluorophenyl)-4-propan-2-ylphthalazin-1-one.

Molecular Properties

Compound Name6-bromo-2-(3-fluorophenyl)-4-propan-2-ylphthalazin-1-one
PubChem CID155209666
Molecular FormulaC17H14BrFN2O
Molecular Weight361.21 g/mol
Exact Mass360.03
IUPAC Name6-bromo-2-(3-fluorophenyl)-4-propan-2-ylphthalazin-1-one
SMILESCC(C)c1nn(-c2cccc(F)c2)c(=O)c2ccc(Br)cc12
InChIInChI=1S/C17H14BrFN2O/c1-10(2)16-15-8-11(18)6-7-14(15)17(22)21(20-16)13-5-3-4-12(19)9-13/h3-10H,1-2H3
InChIKeyACFOIWNGVOBKTM-UHFFFAOYSA-N
XLogP4.41
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.21
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(3-fluorophenyl)-4-propan-2-ylphthalazin-1-one?
The IUPAC name of 6-bromo-2-(3-fluorophenyl)-4-propan-2-ylphthalazin-1-one (CID 155209666) is 6-bromo-2-(3-fluorophenyl)-4-propan-2-ylphthalazin-1-one.
What is the SMILES notation for 6-bromo-2-(3-fluorophenyl)-4-propan-2-ylphthalazin-1-one?
The canonical SMILES for 6-bromo-2-(3-fluorophenyl)-4-propan-2-ylphthalazin-1-one is CC(C)c1nn(-c2cccc(F)c2)c(=O)c2ccc(Br)cc12.
What is the InChIKey of 6-bromo-2-(3-fluorophenyl)-4-propan-2-ylphthalazin-1-one?
The InChIKey is ACFOIWNGVOBKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN2O/c1-10(2)16-15-8-11(18)6-7-14(15)17(22)21(20-16)13-5-3-4-12(19)9-13/h3-10H,1-2H3.
What are the key properties of 6-bromo-2-(3-fluorophenyl)-4-propan-2-ylphthalazin-1-one?
6-bromo-2-(3-fluorophenyl)-4-propan-2-ylphthalazin-1-one has a molecular weight of 361.21 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(3-fluorophenyl)-4-propan-2-ylphthalazin-1-one is sourced from PubChem (CID 155209666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).