3-(6-octoxy-3-pyridinyl)-6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)pyridazine

C25H24F15N3O2 — CID 22412928

IUPAC3-(6-octoxy-3-pyridinyl)-6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)pyridazine
SMILESCCCCCCCCOc1ccc(-c2ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn2)cn1
InChIInChI=1S/C25H24F15N3O2/c1-2-3-4-5-6-7-12-44-17-10-8-15(13-41-17)16-9-11-18(43-42-16)45-14-19(26,27)20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)40/h8-11,13H,2-7,12,14H2,1H3
InChIKeyRRBCUURJPZQQBA-UHFFFAOYSA-N
MW683.46 g/mol
LogP9.03
Rot. Bonds17

About 3-(6-octoxy-3-pyridinyl)-6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)pyridazine

3-(6-octoxy-3-pyridinyl)-6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)pyridazine (PubChem CID 22412928) has the molecular formula C25H24F15N3O2 and a molecular weight of 683.46 g/mol. Its IUPAC name is 3-(6-octoxy-3-pyridinyl)-6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)pyridazine.

Molecular Properties

Compound Name3-(6-octoxy-3-pyridinyl)-6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)pyridazine
PubChem CID22412928
Molecular FormulaC25H24F15N3O2
Molecular Weight683.46 g/mol
Exact Mass683.16
IUPAC Name3-(6-octoxy-3-pyridinyl)-6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)pyridazine
SMILESCCCCCCCCOc1ccc(-c2ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn2)cn1
InChIInChI=1S/C25H24F15N3O2/c1-2-3-4-5-6-7-12-44-17-10-8-15(13-41-17)16-9-11-18(43-42-16)45-14-19(26,27)20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)40/h8-11,13H,2-7,12,14H2,1H3
InChIKeyRRBCUURJPZQQBA-UHFFFAOYSA-N
XLogP9.03
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.46
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6-octoxy-3-pyridinyl)-6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)pyridazine?
The IUPAC name of 3-(6-octoxy-3-pyridinyl)-6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)pyridazine (CID 22412928) is 3-(6-octoxy-3-pyridinyl)-6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)pyridazine.
What is the SMILES notation for 3-(6-octoxy-3-pyridinyl)-6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)pyridazine?
The canonical SMILES for 3-(6-octoxy-3-pyridinyl)-6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)pyridazine is CCCCCCCCOc1ccc(-c2ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn2)cn1.
What is the InChIKey of 3-(6-octoxy-3-pyridinyl)-6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)pyridazine?
The InChIKey is RRBCUURJPZQQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F15N3O2/c1-2-3-4-5-6-7-12-44-17-10-8-15(13-41-17)16-9-11-18(43-42-16)45-14-19(26,27)20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)40/h8-11,13H,2-7,12,14H2,1H3.
What are the key properties of 3-(6-octoxy-3-pyridinyl)-6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)pyridazine?
3-(6-octoxy-3-pyridinyl)-6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)pyridazine has a molecular weight of 683.46 g/mol, XLogP of 9.03, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-octoxy-3-pyridinyl)-6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)pyridazine is sourced from PubChem (CID 22412928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).