3-[(5-bromo-2-fluoro-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol

C17H28BBrFNO4 — CID 90671197

IUPAC3-[(5-bromo-2-fluoro-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol
SMILESCC(C)(O)C(C)(C)OB(OC(C)(C)C(C)(C)O)c1cc(Br)cnc1F
InChIInChI=1S/C17H28BBrFNO4/c1-14(2,22)16(5,6)24-18(25-17(7,8)15(3,4)23)12-9-11(19)10-21-13(12)20/h9-10,22-23H,1-8H3
InChIKeyCAQAQLAJVPRMGC-UHFFFAOYSA-N
MW420.13 g/mol
LogP2.81
Rot. Bonds7

About 3-[(5-bromo-2-fluoro-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol

3-[(5-bromo-2-fluoro-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol (PubChem CID 90671197) has the molecular formula C17H28BBrFNO4 and a molecular weight of 420.13 g/mol. Its IUPAC name is 3-[(5-bromo-2-fluoro-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name3-[(5-bromo-2-fluoro-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol
PubChem CID90671197
Molecular FormulaC17H28BBrFNO4
Molecular Weight420.13 g/mol
Exact Mass419.13
IUPAC Name3-[(5-bromo-2-fluoro-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol
SMILESCC(C)(O)C(C)(C)OB(OC(C)(C)C(C)(C)O)c1cc(Br)cnc1F
InChIInChI=1S/C17H28BBrFNO4/c1-14(2,22)16(5,6)24-18(25-17(7,8)15(3,4)23)12-9-11(19)10-21-13(12)20/h9-10,22-23H,1-8H3
InChIKeyCAQAQLAJVPRMGC-UHFFFAOYSA-N
XLogP2.81
TPSA71.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.13
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-fluoro-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol?
The IUPAC name of 3-[(5-bromo-2-fluoro-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol (CID 90671197) is 3-[(5-bromo-2-fluoro-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol.
What is the SMILES notation for 3-[(5-bromo-2-fluoro-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol?
The canonical SMILES for 3-[(5-bromo-2-fluoro-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol is CC(C)(O)C(C)(C)OB(OC(C)(C)C(C)(C)O)c1cc(Br)cnc1F.
What is the InChIKey of 3-[(5-bromo-2-fluoro-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol?
The InChIKey is CAQAQLAJVPRMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BBrFNO4/c1-14(2,22)16(5,6)24-18(25-17(7,8)15(3,4)23)12-9-11(19)10-21-13(12)20/h9-10,22-23H,1-8H3.
What are the key properties of 3-[(5-bromo-2-fluoro-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol?
3-[(5-bromo-2-fluoro-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol has a molecular weight of 420.13 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-fluoro-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol is sourced from PubChem (CID 90671197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).