3-(3,5-difluoro-2-pyridinyl)-5-[4-fluoro-3-(trifluoromethyl)phenyl]pyridazine;2-[4-fluoro-3-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C29H22BF10N3O2 — CID 87418475

IUPAC3-(3,5-difluoro-2-pyridinyl)-5-[4-fluoro-3-(trifluoromethyl)phenyl]pyridazine;2-[4-fluoro-3-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(F)c(C(F)(F)F)c2)OC1(C)C.Fc1cnc(-c2cc(-c3ccc(F)c(C(F)(F)F)c3)cnn2)c(F)c1
InChIInChI=1S/C16H7F6N3.C13H15BF4O2/c17-10-5-13(19)15(23-7-10)14-4-9(6-24-25-14)8-1-2-12(18)11(3-8)16(20,21)22;1-11(2)12(3,4)20-14(19-11)8-5-6-10(15)9(7-8)13(16,17)18/h1-7H;5-7H,1-4H3
InChIKeyJTIJXJAEJLJJSV-UHFFFAOYSA-N
MW645.31 g/mol
LogP7.79
Rot. Bonds3

About 3-(3,5-difluoro-2-pyridinyl)-5-[4-fluoro-3-(trifluoromethyl)phenyl]pyridazine;2-[4-fluoro-3-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

3-(3,5-difluoro-2-pyridinyl)-5-[4-fluoro-3-(trifluoromethyl)phenyl]pyridazine;2-[4-fluoro-3-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 87418475) has the molecular formula C29H22BF10N3O2 and a molecular weight of 645.31 g/mol. Its IUPAC name is 3-(3,5-difluoro-2-pyridinyl)-5-[4-fluoro-3-(trifluoromethyl)phenyl]pyridazine;2-[4-fluoro-3-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name3-(3,5-difluoro-2-pyridinyl)-5-[4-fluoro-3-(trifluoromethyl)phenyl]pyridazine;2-[4-fluoro-3-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID87418475
Molecular FormulaC29H22BF10N3O2
Molecular Weight645.31 g/mol
Exact Mass645.16
IUPAC Name3-(3,5-difluoro-2-pyridinyl)-5-[4-fluoro-3-(trifluoromethyl)phenyl]pyridazine;2-[4-fluoro-3-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(F)c(C(F)(F)F)c2)OC1(C)C.Fc1cnc(-c2cc(-c3ccc(F)c(C(F)(F)F)c3)cnn2)c(F)c1
InChIInChI=1S/C16H7F6N3.C13H15BF4O2/c17-10-5-13(19)15(23-7-10)14-4-9(6-24-25-14)8-1-2-12(18)11(3-8)16(20,21)22;1-11(2)12(3,4)20-14(19-11)8-5-6-10(15)9(7-8)13(16,17)18/h1-7H;5-7H,1-4H3
InChIKeyJTIJXJAEJLJJSV-UHFFFAOYSA-N
XLogP7.79
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.31
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluoro-2-pyridinyl)-5-[4-fluoro-3-(trifluoromethyl)phenyl]pyridazine;2-[4-fluoro-3-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 3-(3,5-difluoro-2-pyridinyl)-5-[4-fluoro-3-(trifluoromethyl)phenyl]pyridazine;2-[4-fluoro-3-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 87418475) is 3-(3,5-difluoro-2-pyridinyl)-5-[4-fluoro-3-(trifluoromethyl)phenyl]pyridazine;2-[4-fluoro-3-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 3-(3,5-difluoro-2-pyridinyl)-5-[4-fluoro-3-(trifluoromethyl)phenyl]pyridazine;2-[4-fluoro-3-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 3-(3,5-difluoro-2-pyridinyl)-5-[4-fluoro-3-(trifluoromethyl)phenyl]pyridazine;2-[4-fluoro-3-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(F)c(C(F)(F)F)c2)OC1(C)C.Fc1cnc(-c2cc(-c3ccc(F)c(C(F)(F)F)c3)cnn2)c(F)c1.
What is the InChIKey of 3-(3,5-difluoro-2-pyridinyl)-5-[4-fluoro-3-(trifluoromethyl)phenyl]pyridazine;2-[4-fluoro-3-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is JTIJXJAEJLJJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7F6N3.C13H15BF4O2/c17-10-5-13(19)15(23-7-10)14-4-9(6-24-25-14)8-1-2-12(18)11(3-8)16(20,21)22;1-11(2)12(3,4)20-14(19-11)8-5-6-10(15)9(7-8)13(16,17)18/h1-7H;5-7H,1-4H3.
What are the key properties of 3-(3,5-difluoro-2-pyridinyl)-5-[4-fluoro-3-(trifluoromethyl)phenyl]pyridazine;2-[4-fluoro-3-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
3-(3,5-difluoro-2-pyridinyl)-5-[4-fluoro-3-(trifluoromethyl)phenyl]pyridazine;2-[4-fluoro-3-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 645.31 g/mol, XLogP of 7.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluoro-2-pyridinyl)-5-[4-fluoro-3-(trifluoromethyl)phenyl]pyridazine;2-[4-fluoro-3-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 87418475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).