3-[(2-fluoro-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol

C17H29BFNO4 — CID 90671035

IUPAC3-[(2-fluoro-4-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)c1ccnc(F)c1
InChIInChI=1S/C17H29BFNO4/c1-14(2,21)16(5,6)23-18(12-9-10-20-13(19)11-12)24-17(7,8)15(3,4)22/h9-11,21-22H,1-8H3
InChIKeyKEGTYNDTDFWJQZ-UHFFFAOYSA-N
MW341.23 g/mol
LogP2.05
Rot. Bonds7

About 3-[(2-fluoro-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol

3-[(2-fluoro-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol (PubChem CID 90671035) has the molecular formula C17H29BFNO4 and a molecular weight of 341.23 g/mol. Its IUPAC name is 3-[(2-fluoro-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name3-[(2-fluoro-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol
PubChem CID90671035
Molecular FormulaC17H29BFNO4
Molecular Weight341.23 g/mol
Exact Mass341.22
IUPAC Name3-[(2-fluoro-4-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)c1ccnc(F)c1
InChIInChI=1S/C17H29BFNO4/c1-14(2,21)16(5,6)23-18(12-9-10-20-13(19)11-12)24-17(7,8)15(3,4)22/h9-11,21-22H,1-8H3
InChIKeyKEGTYNDTDFWJQZ-UHFFFAOYSA-N
XLogP2.05
TPSA71.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 52.05
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-[(2-fluoro-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol?
The IUPAC name of 3-[(2-fluoro-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol (CID 90671035) is 3-[(2-fluoro-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol.
What is the SMILES notation for 3-[(2-fluoro-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol?
The canonical SMILES for 3-[(2-fluoro-4-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)c1ccnc(F)c1.
What is the InChIKey of 3-[(2-fluoro-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol?
The InChIKey is KEGTYNDTDFWJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BFNO4/c1-14(2,21)16(5,6)23-18(12-9-10-20-13(19)11-12)24-17(7,8)15(3,4)22/h9-11,21-22H,1-8H3.
What are the key properties of 3-[(2-fluoro-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol?
3-[(2-fluoro-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol has a molecular weight of 341.23 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol is sourced from PubChem (CID 90671035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).