4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one

C9H9BrF5N3O2 — CID 106177938

IUPAC4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESO=c1c(Br)c(NCC(F)(F)CO)cnn1CC(F)(F)F
InChIInChI=1S/C9H9BrF5N3O2/c10-6-5(16-2-8(11,12)4-19)1-17-18(7(6)20)3-9(13,14)15/h1,16,19H,2-4H2
InChIKeyVMTLHUDQSHCCQI-UHFFFAOYSA-N
MW366.08 g/mol
LogP1.61
Rot. Bonds5

About 4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one

4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 106177938) has the molecular formula C9H9BrF5N3O2 and a molecular weight of 366.08 g/mol. Its IUPAC name is 4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID106177938
Molecular FormulaC9H9BrF5N3O2
Molecular Weight366.08 g/mol
Exact Mass364.98
IUPAC Name4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESO=c1c(Br)c(NCC(F)(F)CO)cnn1CC(F)(F)F
InChIInChI=1S/C9H9BrF5N3O2/c10-6-5(16-2-8(11,12)4-19)1-17-18(7(6)20)3-9(13,14)15/h1,16,19H,2-4H2
InChIKeyVMTLHUDQSHCCQI-UHFFFAOYSA-N
XLogP1.61
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.08
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 106177938) is 4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is O=c1c(Br)c(NCC(F)(F)CO)cnn1CC(F)(F)F.
What is the InChIKey of 4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is VMTLHUDQSHCCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF5N3O2/c10-6-5(16-2-8(11,12)4-19)1-17-18(7(6)20)3-9(13,14)15/h1,16,19H,2-4H2.
What are the key properties of 4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 366.08 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 106177938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).