2-[6-bromo-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]acetic acid

C11H6BrF3N2O3 — CID 162732125

IUPAC2-[6-bromo-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]acetic acid
SMILESO=C(O)Cn1nc(C(F)F)c2c(F)c(Br)ccc2c1=O
InChIInChI=1S/C11H6BrF3N2O3/c12-5-2-1-4-7(8(5)13)9(10(14)15)16-17(11(4)20)3-6(18)19/h1-2,10H,3H2,(H,18,19)
InChIKeyMDGCKVQJYFCVTP-UHFFFAOYSA-N
MW351.08 g/mol
LogP2.32
Rot. Bonds3

About 2-[6-bromo-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]acetic acid

2-[6-bromo-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]acetic acid (PubChem CID 162732125) has the molecular formula C11H6BrF3N2O3 and a molecular weight of 351.08 g/mol. Its IUPAC name is 2-[6-bromo-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-bromo-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]acetic acid
PubChem CID162732125
Molecular FormulaC11H6BrF3N2O3
Molecular Weight351.08 g/mol
Exact Mass349.95
IUPAC Name2-[6-bromo-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]acetic acid
SMILESO=C(O)Cn1nc(C(F)F)c2c(F)c(Br)ccc2c1=O
InChIInChI=1S/C11H6BrF3N2O3/c12-5-2-1-4-7(8(5)13)9(10(14)15)16-17(11(4)20)3-6(18)19/h1-2,10H,3H2,(H,18,19)
InChIKeyMDGCKVQJYFCVTP-UHFFFAOYSA-N
XLogP2.32
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.08
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[6-cyclobutyl-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]acetic acid
CID 162732121
2-[6-bromo-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]-N-(5-cyanopyrimidin-2-yl)acetamide
CID 162731973
2-[6-bromo-5-fluoro-4-(1-iodoethyl)-1-oxophthalazin-2-yl]-N-(5-cyano-3-fluoro-2-pyridinyl)acetamide
CID 170368887
2-[6-bromo-5-fluoro-4-(fluoromethyl)-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 162732024
2-[6-bromo-5-fluoro-1-oxo-4-(phosphanylmethyl)phthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 170369679
2-[6-(2-fluoropropan-2-yl)-1-oxo-4-propan-2-ylphthalazin-2-yl]acetic acid
CID 162364096
2-(6-cyclobutyl-1-oxo-4-propan-2-ylphthalazin-2-yl)acetic acid
CID 162363887
2-(5-bromo-3-methyl-6-oxopyridazin-1-yl)acetic acid
CID 84705944
methyl 2-(4-bromo-6-cyclopropyl-5-fluoro-1-oxophthalazin-2-yl)acetate
CID 169151489
2-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]acetic acid
CID 68662783
2-(3-bromo-7-hydroxyindazol-2-yl)acetic acid
CID 84730075
2-[5-bromo-2-(difluoromethyl)-6-fluoro-3-pyridinyl]acetic acid
CID 130109845

Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]acetic acid?
The IUPAC name of 2-[6-bromo-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]acetic acid (CID 162732125) is 2-[6-bromo-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]acetic acid.
What is the SMILES notation for 2-[6-bromo-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]acetic acid?
The canonical SMILES for 2-[6-bromo-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]acetic acid is O=C(O)Cn1nc(C(F)F)c2c(F)c(Br)ccc2c1=O.
What is the InChIKey of 2-[6-bromo-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]acetic acid?
The InChIKey is MDGCKVQJYFCVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrF3N2O3/c12-5-2-1-4-7(8(5)13)9(10(14)15)16-17(11(4)20)3-6(18)19/h1-2,10H,3H2,(H,18,19).
What are the key properties of 2-[6-bromo-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]acetic acid?
2-[6-bromo-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]acetic acid has a molecular weight of 351.08 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]acetic acid is sourced from PubChem (CID 162732125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).