5-[3-(methylamino)azetidin-1-yl]-N-(4,4,4-trifluorobutyl)pyridazin-3-amine

C12H18F3N5 — CID 58227206

IUPAC5-[3-(methylamino)azetidin-1-yl]-N-(4,4,4-trifluorobutyl)pyridazin-3-amine
SMILESCNC1CN(c2cnnc(NCCCC(F)(F)F)c2)C1
InChIInChI=1S/C12H18F3N5/c1-16-9-7-20(8-9)10-5-11(19-18-6-10)17-4-2-3-12(13,14)15/h5-6,9,16H,2-4,7-8H2,1H3,(H,17,19)
InChIKeySZERKLWLQVPGLP-UHFFFAOYSA-N
MW289.31 g/mol
LogP1.64
Rot. Bonds6

About 5-[3-(methylamino)azetidin-1-yl]-N-(4,4,4-trifluorobutyl)pyridazin-3-amine

5-[3-(methylamino)azetidin-1-yl]-N-(4,4,4-trifluorobutyl)pyridazin-3-amine (PubChem CID 58227206) has the molecular formula C12H18F3N5 and a molecular weight of 289.31 g/mol. Its IUPAC name is 5-[3-(methylamino)azetidin-1-yl]-N-(4,4,4-trifluorobutyl)pyridazin-3-amine.

Molecular Properties

Compound Name5-[3-(methylamino)azetidin-1-yl]-N-(4,4,4-trifluorobutyl)pyridazin-3-amine
PubChem CID58227206
Molecular FormulaC12H18F3N5
Molecular Weight289.31 g/mol
Exact Mass289.15
IUPAC Name5-[3-(methylamino)azetidin-1-yl]-N-(4,4,4-trifluorobutyl)pyridazin-3-amine
SMILESCNC1CN(c2cnnc(NCCCC(F)(F)F)c2)C1
InChIInChI=1S/C12H18F3N5/c1-16-9-7-20(8-9)10-5-11(19-18-6-10)17-4-2-3-12(13,14)15/h5-6,9,16H,2-4,7-8H2,1H3,(H,17,19)
InChIKeySZERKLWLQVPGLP-UHFFFAOYSA-N
XLogP1.64
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(methylamino)azetidin-1-yl]-N-(4,4,4-trifluorobutyl)pyridazin-3-amine?
The IUPAC name of 5-[3-(methylamino)azetidin-1-yl]-N-(4,4,4-trifluorobutyl)pyridazin-3-amine (CID 58227206) is 5-[3-(methylamino)azetidin-1-yl]-N-(4,4,4-trifluorobutyl)pyridazin-3-amine.
What is the SMILES notation for 5-[3-(methylamino)azetidin-1-yl]-N-(4,4,4-trifluorobutyl)pyridazin-3-amine?
The canonical SMILES for 5-[3-(methylamino)azetidin-1-yl]-N-(4,4,4-trifluorobutyl)pyridazin-3-amine is CNC1CN(c2cnnc(NCCCC(F)(F)F)c2)C1.
What is the InChIKey of 5-[3-(methylamino)azetidin-1-yl]-N-(4,4,4-trifluorobutyl)pyridazin-3-amine?
The InChIKey is SZERKLWLQVPGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N5/c1-16-9-7-20(8-9)10-5-11(19-18-6-10)17-4-2-3-12(13,14)15/h5-6,9,16H,2-4,7-8H2,1H3,(H,17,19).
What are the key properties of 5-[3-(methylamino)azetidin-1-yl]-N-(4,4,4-trifluorobutyl)pyridazin-3-amine?
5-[3-(methylamino)azetidin-1-yl]-N-(4,4,4-trifluorobutyl)pyridazin-3-amine has a molecular weight of 289.31 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(methylamino)azetidin-1-yl]-N-(4,4,4-trifluorobutyl)pyridazin-3-amine is sourced from PubChem (CID 58227206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).