1-[5-(1,1-difluoroethyl)-6-(3-fluoro-4-methylphenyl)pyridazin-3-yl]-N-methylethanamine

C16H18F3N3 — CID 123984698

IUPAC1-[5-(1,1-difluoroethyl)-6-(3-fluoro-4-methylphenyl)pyridazin-3-yl]-N-methylethanamine
SMILESCNC(C)c1cc(C(C)(F)F)c(-c2ccc(C)c(F)c2)nn1
InChIInChI=1S/C16H18F3N3/c1-9-5-6-11(7-13(9)17)15-12(16(3,18)19)8-14(21-22-15)10(2)20-4/h5-8,10,20H,1-4H3
InChIKeyXPJAQZSYDHKFQN-UHFFFAOYSA-N
MW309.34 g/mol
LogP3.98
Rot. Bonds4

About 1-[5-(1,1-difluoroethyl)-6-(3-fluoro-4-methylphenyl)pyridazin-3-yl]-N-methylethanamine

1-[5-(1,1-difluoroethyl)-6-(3-fluoro-4-methylphenyl)pyridazin-3-yl]-N-methylethanamine (PubChem CID 123984698) has the molecular formula C16H18F3N3 and a molecular weight of 309.34 g/mol. Its IUPAC name is 1-[5-(1,1-difluoroethyl)-6-(3-fluoro-4-methylphenyl)pyridazin-3-yl]-N-methylethanamine.

Molecular Properties

Compound Name1-[5-(1,1-difluoroethyl)-6-(3-fluoro-4-methylphenyl)pyridazin-3-yl]-N-methylethanamine
PubChem CID123984698
Molecular FormulaC16H18F3N3
Molecular Weight309.34 g/mol
Exact Mass309.15
IUPAC Name1-[5-(1,1-difluoroethyl)-6-(3-fluoro-4-methylphenyl)pyridazin-3-yl]-N-methylethanamine
SMILESCNC(C)c1cc(C(C)(F)F)c(-c2ccc(C)c(F)c2)nn1
InChIInChI=1S/C16H18F3N3/c1-9-5-6-11(7-13(9)17)15-12(16(3,18)19)8-14(21-22-15)10(2)20-4/h5-8,10,20H,1-4H3
InChIKeyXPJAQZSYDHKFQN-UHFFFAOYSA-N
XLogP3.98
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,1-difluoroethyl)-6-(3-fluoro-4-methylphenyl)pyridazin-3-yl]-N-methylethanamine?
The IUPAC name of 1-[5-(1,1-difluoroethyl)-6-(3-fluoro-4-methylphenyl)pyridazin-3-yl]-N-methylethanamine (CID 123984698) is 1-[5-(1,1-difluoroethyl)-6-(3-fluoro-4-methylphenyl)pyridazin-3-yl]-N-methylethanamine.
What is the SMILES notation for 1-[5-(1,1-difluoroethyl)-6-(3-fluoro-4-methylphenyl)pyridazin-3-yl]-N-methylethanamine?
The canonical SMILES for 1-[5-(1,1-difluoroethyl)-6-(3-fluoro-4-methylphenyl)pyridazin-3-yl]-N-methylethanamine is CNC(C)c1cc(C(C)(F)F)c(-c2ccc(C)c(F)c2)nn1.
What is the InChIKey of 1-[5-(1,1-difluoroethyl)-6-(3-fluoro-4-methylphenyl)pyridazin-3-yl]-N-methylethanamine?
The InChIKey is XPJAQZSYDHKFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3/c1-9-5-6-11(7-13(9)17)15-12(16(3,18)19)8-14(21-22-15)10(2)20-4/h5-8,10,20H,1-4H3.
What are the key properties of 1-[5-(1,1-difluoroethyl)-6-(3-fluoro-4-methylphenyl)pyridazin-3-yl]-N-methylethanamine?
1-[5-(1,1-difluoroethyl)-6-(3-fluoro-4-methylphenyl)pyridazin-3-yl]-N-methylethanamine has a molecular weight of 309.34 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,1-difluoroethyl)-6-(3-fluoro-4-methylphenyl)pyridazin-3-yl]-N-methylethanamine is sourced from PubChem (CID 123984698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).