3-cyclohepta-1,4,6-trien-1-yl-6-(difluoromethyl)-4-methoxypyridazine

C13H12F2N2O — CID 139386377

IUPAC3-cyclohepta-1,4,6-trien-1-yl-6-(difluoromethyl)-4-methoxypyridazine
SMILESCOc1cc(C(F)F)nnc1C1=CCC=CC=C1
InChIInChI=1S/C13H12F2N2O/c1-18-11-8-10(13(14)15)16-17-12(11)9-6-4-2-3-5-7-9/h2-4,6-8,13H,5H2,1H3
InChIKeyUFQRSPOKCQUIGN-UHFFFAOYSA-N
MW250.25 g/mol
LogP3.32
Rot. Bonds3

About 3-cyclohepta-1,4,6-trien-1-yl-6-(difluoromethyl)-4-methoxypyridazine

3-cyclohepta-1,4,6-trien-1-yl-6-(difluoromethyl)-4-methoxypyridazine (PubChem CID 139386377) has the molecular formula C13H12F2N2O and a molecular weight of 250.25 g/mol. Its IUPAC name is 3-cyclohepta-1,4,6-trien-1-yl-6-(difluoromethyl)-4-methoxypyridazine.

Molecular Properties

Compound Name3-cyclohepta-1,4,6-trien-1-yl-6-(difluoromethyl)-4-methoxypyridazine
PubChem CID139386377
Molecular FormulaC13H12F2N2O
Molecular Weight250.25 g/mol
Exact Mass250.09
IUPAC Name3-cyclohepta-1,4,6-trien-1-yl-6-(difluoromethyl)-4-methoxypyridazine
SMILESCOc1cc(C(F)F)nnc1C1=CCC=CC=C1
InChIInChI=1S/C13H12F2N2O/c1-18-11-8-10(13(14)15)16-17-12(11)9-6-4-2-3-5-7-9/h2-4,6-8,13H,5H2,1H3
InChIKeyUFQRSPOKCQUIGN-UHFFFAOYSA-N
XLogP3.32
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohepta-1,4,6-trien-1-yl-6-(difluoromethyl)-4-methoxypyridazine?
The IUPAC name of 3-cyclohepta-1,4,6-trien-1-yl-6-(difluoromethyl)-4-methoxypyridazine (CID 139386377) is 3-cyclohepta-1,4,6-trien-1-yl-6-(difluoromethyl)-4-methoxypyridazine.
What is the SMILES notation for 3-cyclohepta-1,4,6-trien-1-yl-6-(difluoromethyl)-4-methoxypyridazine?
The canonical SMILES for 3-cyclohepta-1,4,6-trien-1-yl-6-(difluoromethyl)-4-methoxypyridazine is COc1cc(C(F)F)nnc1C1=CCC=CC=C1.
What is the InChIKey of 3-cyclohepta-1,4,6-trien-1-yl-6-(difluoromethyl)-4-methoxypyridazine?
The InChIKey is UFQRSPOKCQUIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O/c1-18-11-8-10(13(14)15)16-17-12(11)9-6-4-2-3-5-7-9/h2-4,6-8,13H,5H2,1H3.
What are the key properties of 3-cyclohepta-1,4,6-trien-1-yl-6-(difluoromethyl)-4-methoxypyridazine?
3-cyclohepta-1,4,6-trien-1-yl-6-(difluoromethyl)-4-methoxypyridazine has a molecular weight of 250.25 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohepta-1,4,6-trien-1-yl-6-(difluoromethyl)-4-methoxypyridazine is sourced from PubChem (CID 139386377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).