6-bromo-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phthalazin-1-one

C17H12BrF3N2O3 — CID 162731856

IUPAC6-bromo-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phthalazin-1-one
SMILESCOc1ccc(Cn2nc(OC(F)(F)F)c3cc(Br)ccc3c2=O)cc1
InChIInChI=1S/C17H12BrF3N2O3/c1-25-12-5-2-10(3-6-12)9-23-16(24)13-7-4-11(18)8-14(13)15(22-23)26-17(19,20)21/h2-8H,9H2,1H3
InChIKeyKVSDAUZLSQVWPK-UHFFFAOYSA-N
MW429.19 g/mol
LogP4.11
Rot. Bonds4

About 6-bromo-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phthalazin-1-one

6-bromo-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phthalazin-1-one (PubChem CID 162731856) has the molecular formula C17H12BrF3N2O3 and a molecular weight of 429.19 g/mol. Its IUPAC name is 6-bromo-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phthalazin-1-one.

Molecular Properties

Compound Name6-bromo-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phthalazin-1-one
PubChem CID162731856
Molecular FormulaC17H12BrF3N2O3
Molecular Weight429.19 g/mol
Exact Mass428.00
IUPAC Name6-bromo-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phthalazin-1-one
SMILESCOc1ccc(Cn2nc(OC(F)(F)F)c3cc(Br)ccc3c2=O)cc1
InChIInChI=1S/C17H12BrF3N2O3/c1-25-12-5-2-10(3-6-12)9-23-16(24)13-7-4-11(18)8-14(13)15(22-23)26-17(19,20)21/h2-8H,9H2,1H3
InChIKeyKVSDAUZLSQVWPK-UHFFFAOYSA-N
XLogP4.11
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.19
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-bromo-4-[(1S,2R)-2-fluorocyclopropyl]oxy-2-[(4-methoxyphenyl)methyl]phthalazin-1-one
CID 176739497
5-bromo-1-[(4-methoxyphenyl)methyl]-3-phenylindazole
CID 162528409
2-[6-bromo-1-oxo-4-(trifluoromethoxy)phthalazin-2-yl]-N-(5-fluoropyrimidin-4-yl)acetamide
CID 162731808
2-[[7-bromo-5-hydroxy-3-[(4-methoxyphenyl)methyl]-4-oxophthalazin-1-yl]methyl]isoindole-1,3-dione
CID 177311876
8-bromo-3-[(4-methoxyphenyl)methyl]-5H-pyrazolo[5,4-c]quinolin-4-one
CID 58412378
3-methoxy-1-[(4-methoxyphenyl)methyl]indazole
CID 174608051
4-(4-bromo-3-fluoro-2-methylphenoxy)-2-[(4-methoxyphenyl)methyl]-6-methylpyridazin-3-one
CID 138487517
5-(4-bromo-2,6-dichlorophenoxy)-7-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-pyrano[2,3-d]pyridazin-8-one
CID 155363547
6-bromo-1-[(3,4-difluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]quinazoline-2,4-dione
CID 178020558
2-[5-bromo-1-[(4-methoxyphenyl)methyl]-6-oxopyridazin-3-yl]ethanesulfonic acid
CID 86715219
3-benzyl-6-bromo-1,2,3-benzotriazin-4-one
CID 71379200
5-ethenyl-2-[(4-methoxyphenyl)methyl]phthalazin-1-one
CID 165393026

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phthalazin-1-one?
The IUPAC name of 6-bromo-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phthalazin-1-one (CID 162731856) is 6-bromo-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phthalazin-1-one.
What is the SMILES notation for 6-bromo-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phthalazin-1-one?
The canonical SMILES for 6-bromo-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phthalazin-1-one is COc1ccc(Cn2nc(OC(F)(F)F)c3cc(Br)ccc3c2=O)cc1.
What is the InChIKey of 6-bromo-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phthalazin-1-one?
The InChIKey is KVSDAUZLSQVWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrF3N2O3/c1-25-12-5-2-10(3-6-12)9-23-16(24)13-7-4-11(18)8-14(13)15(22-23)26-17(19,20)21/h2-8H,9H2,1H3.
What are the key properties of 6-bromo-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phthalazin-1-one?
6-bromo-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phthalazin-1-one has a molecular weight of 429.19 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phthalazin-1-one is sourced from PubChem (CID 162731856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).