6-bromo-2-(2,2,2-trifluoroethyl)phthalazin-1-one

C10H6BrF3N2O — CID 138958359

IUPAC6-bromo-2-(2,2,2-trifluoroethyl)phthalazin-1-one
SMILESO=c1c2ccc(Br)cc2cnn1CC(F)(F)F
InChIInChI=1S/C10H6BrF3N2O/c11-7-1-2-8-6(3-7)4-15-16(9(8)17)5-10(12,13)14/h1-4H,5H2
InChIKeyOVPMJPOKIVKERP-UHFFFAOYSA-N
MW307.07 g/mol
LogP2.72
Rot. Bonds1

About 6-bromo-2-(2,2,2-trifluoroethyl)phthalazin-1-one

6-bromo-2-(2,2,2-trifluoroethyl)phthalazin-1-one (PubChem CID 138958359) has the molecular formula C10H6BrF3N2O and a molecular weight of 307.07 g/mol. Its IUPAC name is 6-bromo-2-(2,2,2-trifluoroethyl)phthalazin-1-one.

Molecular Properties

Compound Name6-bromo-2-(2,2,2-trifluoroethyl)phthalazin-1-one
PubChem CID138958359
Molecular FormulaC10H6BrF3N2O
Molecular Weight307.07 g/mol
Exact Mass305.96
IUPAC Name6-bromo-2-(2,2,2-trifluoroethyl)phthalazin-1-one
SMILESO=c1c2ccc(Br)cc2cnn1CC(F)(F)F
InChIInChI=1S/C10H6BrF3N2O/c11-7-1-2-8-6(3-7)4-15-16(9(8)17)5-10(12,13)14/h1-4H,5H2
InChIKeyOVPMJPOKIVKERP-UHFFFAOYSA-N
XLogP2.72
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.07
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(2,2,2-trifluoroethyl)phthalazin-1-one?
The IUPAC name of 6-bromo-2-(2,2,2-trifluoroethyl)phthalazin-1-one (CID 138958359) is 6-bromo-2-(2,2,2-trifluoroethyl)phthalazin-1-one.
What is the SMILES notation for 6-bromo-2-(2,2,2-trifluoroethyl)phthalazin-1-one?
The canonical SMILES for 6-bromo-2-(2,2,2-trifluoroethyl)phthalazin-1-one is O=c1c2ccc(Br)cc2cnn1CC(F)(F)F.
What is the InChIKey of 6-bromo-2-(2,2,2-trifluoroethyl)phthalazin-1-one?
The InChIKey is OVPMJPOKIVKERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF3N2O/c11-7-1-2-8-6(3-7)4-15-16(9(8)17)5-10(12,13)14/h1-4H,5H2.
What are the key properties of 6-bromo-2-(2,2,2-trifluoroethyl)phthalazin-1-one?
6-bromo-2-(2,2,2-trifluoroethyl)phthalazin-1-one has a molecular weight of 307.07 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(2,2,2-trifluoroethyl)phthalazin-1-one is sourced from PubChem (CID 138958359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).