4-(1,1-difluoroethyl)-3-(1-ethoxyethenyl)-6-propan-2-ylpyridazine

C13H18F2N2O — CID 123141761

IUPAC4-(1,1-difluoroethyl)-3-(1-ethoxyethenyl)-6-propan-2-ylpyridazine
SMILESC=C(OCC)c1nnc(C(C)C)cc1C(C)(F)F
InChIInChI=1S/C13H18F2N2O/c1-6-18-9(4)12-10(13(5,14)15)7-11(8(2)3)16-17-12/h7-8H,4,6H2,1-3,5H3
InChIKeyRJYXINONBJUBEG-UHFFFAOYSA-N
MW256.30 g/mol
LogP3.72
Rot. Bonds5

About 4-(1,1-difluoroethyl)-3-(1-ethoxyethenyl)-6-propan-2-ylpyridazine

4-(1,1-difluoroethyl)-3-(1-ethoxyethenyl)-6-propan-2-ylpyridazine (PubChem CID 123141761) has the molecular formula C13H18F2N2O and a molecular weight of 256.30 g/mol. Its IUPAC name is 4-(1,1-difluoroethyl)-3-(1-ethoxyethenyl)-6-propan-2-ylpyridazine.

Molecular Properties

Compound Name4-(1,1-difluoroethyl)-3-(1-ethoxyethenyl)-6-propan-2-ylpyridazine
PubChem CID123141761
Molecular FormulaC13H18F2N2O
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name4-(1,1-difluoroethyl)-3-(1-ethoxyethenyl)-6-propan-2-ylpyridazine
SMILESC=C(OCC)c1nnc(C(C)C)cc1C(C)(F)F
InChIInChI=1S/C13H18F2N2O/c1-6-18-9(4)12-10(13(5,14)15)7-11(8(2)3)16-17-12/h7-8H,4,6H2,1-3,5H3
InChIKeyRJYXINONBJUBEG-UHFFFAOYSA-N
XLogP3.72
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1-difluoroethyl)-3-(1-ethoxyethenyl)-6-propan-2-ylpyridazine?
The IUPAC name of 4-(1,1-difluoroethyl)-3-(1-ethoxyethenyl)-6-propan-2-ylpyridazine (CID 123141761) is 4-(1,1-difluoroethyl)-3-(1-ethoxyethenyl)-6-propan-2-ylpyridazine.
What is the SMILES notation for 4-(1,1-difluoroethyl)-3-(1-ethoxyethenyl)-6-propan-2-ylpyridazine?
The canonical SMILES for 4-(1,1-difluoroethyl)-3-(1-ethoxyethenyl)-6-propan-2-ylpyridazine is C=C(OCC)c1nnc(C(C)C)cc1C(C)(F)F.
What is the InChIKey of 4-(1,1-difluoroethyl)-3-(1-ethoxyethenyl)-6-propan-2-ylpyridazine?
The InChIKey is RJYXINONBJUBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O/c1-6-18-9(4)12-10(13(5,14)15)7-11(8(2)3)16-17-12/h7-8H,4,6H2,1-3,5H3.
What are the key properties of 4-(1,1-difluoroethyl)-3-(1-ethoxyethenyl)-6-propan-2-ylpyridazine?
4-(1,1-difluoroethyl)-3-(1-ethoxyethenyl)-6-propan-2-ylpyridazine has a molecular weight of 256.30 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-difluoroethyl)-3-(1-ethoxyethenyl)-6-propan-2-ylpyridazine is sourced from PubChem (CID 123141761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).