4-bromo-6-chloro-2-(1,1,1-trifluoropropan-2-yl)pyridazin-3-one

C7H5BrClF3N2O — CID 177149686

IUPAC4-bromo-6-chloro-2-(1,1,1-trifluoropropan-2-yl)pyridazin-3-one
SMILESCC(n1nc(Cl)cc(Br)c1=O)C(F)(F)F
InChIInChI=1S/C7H5BrClF3N2O/c1-3(7(10,11)12)14-6(15)4(8)2-5(9)13-14/h2-3H,1H3
InChIKeyORIUGOOBWCECLM-UHFFFAOYSA-N
MW305.48 g/mol
LogP2.78
Rot. Bonds1

About 4-bromo-6-chloro-2-(1,1,1-trifluoropropan-2-yl)pyridazin-3-one

4-bromo-6-chloro-2-(1,1,1-trifluoropropan-2-yl)pyridazin-3-one (PubChem CID 177149686) has the molecular formula C7H5BrClF3N2O and a molecular weight of 305.48 g/mol. Its IUPAC name is 4-bromo-6-chloro-2-(1,1,1-trifluoropropan-2-yl)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-6-chloro-2-(1,1,1-trifluoropropan-2-yl)pyridazin-3-one
PubChem CID177149686
Molecular FormulaC7H5BrClF3N2O
Molecular Weight305.48 g/mol
Exact Mass303.92
IUPAC Name4-bromo-6-chloro-2-(1,1,1-trifluoropropan-2-yl)pyridazin-3-one
SMILESCC(n1nc(Cl)cc(Br)c1=O)C(F)(F)F
InChIInChI=1S/C7H5BrClF3N2O/c1-3(7(10,11)12)14-6(15)4(8)2-5(9)13-14/h2-3H,1H3
InChIKeyORIUGOOBWCECLM-UHFFFAOYSA-N
XLogP2.78
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.48
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-chloro-2-(1,1,1-trifluoropropan-2-yl)pyridazin-3-one?
The IUPAC name of 4-bromo-6-chloro-2-(1,1,1-trifluoropropan-2-yl)pyridazin-3-one (CID 177149686) is 4-bromo-6-chloro-2-(1,1,1-trifluoropropan-2-yl)pyridazin-3-one.
What is the SMILES notation for 4-bromo-6-chloro-2-(1,1,1-trifluoropropan-2-yl)pyridazin-3-one?
The canonical SMILES for 4-bromo-6-chloro-2-(1,1,1-trifluoropropan-2-yl)pyridazin-3-one is CC(n1nc(Cl)cc(Br)c1=O)C(F)(F)F.
What is the InChIKey of 4-bromo-6-chloro-2-(1,1,1-trifluoropropan-2-yl)pyridazin-3-one?
The InChIKey is ORIUGOOBWCECLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrClF3N2O/c1-3(7(10,11)12)14-6(15)4(8)2-5(9)13-14/h2-3H,1H3.
What are the key properties of 4-bromo-6-chloro-2-(1,1,1-trifluoropropan-2-yl)pyridazin-3-one?
4-bromo-6-chloro-2-(1,1,1-trifluoropropan-2-yl)pyridazin-3-one has a molecular weight of 305.48 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-chloro-2-(1,1,1-trifluoropropan-2-yl)pyridazin-3-one is sourced from PubChem (CID 177149686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).