4-bromo-5-(morpholin-3-ylmethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one

C11H14BrF3N4O2 — CID 103549098

IUPAC4-bromo-5-(morpholin-3-ylmethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESO=c1c(Br)c(NCC2COCCN2)cnn1CC(F)(F)F
InChIInChI=1S/C11H14BrF3N4O2/c12-9-8(17-3-7-5-21-2-1-16-7)4-18-19(10(9)20)6-11(13,14)15/h4,7,16-17H,1-3,5-6H2
InChIKeyOLEKSMDKNTVKEC-UHFFFAOYSA-N
MW371.16 g/mol
LogP0.97
Rot. Bonds4

About 4-bromo-5-(morpholin-3-ylmethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one

4-bromo-5-(morpholin-3-ylmethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 103549098) has the molecular formula C11H14BrF3N4O2 and a molecular weight of 371.16 g/mol. Its IUPAC name is 4-bromo-5-(morpholin-3-ylmethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-(morpholin-3-ylmethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID103549098
Molecular FormulaC11H14BrF3N4O2
Molecular Weight371.16 g/mol
Exact Mass370.03
IUPAC Name4-bromo-5-(morpholin-3-ylmethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESO=c1c(Br)c(NCC2COCCN2)cnn1CC(F)(F)F
InChIInChI=1S/C11H14BrF3N4O2/c12-9-8(17-3-7-5-21-2-1-16-7)4-18-19(10(9)20)6-11(13,14)15/h4,7,16-17H,1-3,5-6H2
InChIKeyOLEKSMDKNTVKEC-UHFFFAOYSA-N
XLogP0.97
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.16
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(morpholin-3-ylmethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-bromo-5-(morpholin-3-ylmethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 103549098) is 4-bromo-5-(morpholin-3-ylmethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-bromo-5-(morpholin-3-ylmethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-bromo-5-(morpholin-3-ylmethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is O=c1c(Br)c(NCC2COCCN2)cnn1CC(F)(F)F.
What is the InChIKey of 4-bromo-5-(morpholin-3-ylmethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is OLEKSMDKNTVKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF3N4O2/c12-9-8(17-3-7-5-21-2-1-16-7)4-18-19(10(9)20)6-11(13,14)15/h4,7,16-17H,1-3,5-6H2.
What are the key properties of 4-bromo-5-(morpholin-3-ylmethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-bromo-5-(morpholin-3-ylmethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 371.16 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(morpholin-3-ylmethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 103549098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).