2-(2-fluoro-3,4-dimethoxyphenyl)-6-(2-hydroxyoxaborolan-4-yl)pyridine

C16H17BFNO4 — CID 150311789

IUPAC2-(2-fluoro-3,4-dimethoxyphenyl)-6-(2-hydroxyoxaborolan-4-yl)pyridine
SMILESCOc1ccc(-c2cccc(C3COB(O)C3)n2)c(F)c1OC
InChIInChI=1S/C16H17BFNO4/c1-21-14-7-6-11(15(18)16(14)22-2)13-5-3-4-12(19-13)10-8-17(20)23-9-10/h3-7,10,20H,8-9H2,1-2H3
InChIKeyGLTUNHKTJBCFDC-UHFFFAOYSA-N
MW317.13 g/mol
LogP2.50
Rot. Bonds4

About 2-(2-fluoro-3,4-dimethoxyphenyl)-6-(2-hydroxyoxaborolan-4-yl)pyridine

2-(2-fluoro-3,4-dimethoxyphenyl)-6-(2-hydroxyoxaborolan-4-yl)pyridine (PubChem CID 150311789) has the molecular formula C16H17BFNO4 and a molecular weight of 317.13 g/mol. Its IUPAC name is 2-(2-fluoro-3,4-dimethoxyphenyl)-6-(2-hydroxyoxaborolan-4-yl)pyridine.

Molecular Properties

Compound Name2-(2-fluoro-3,4-dimethoxyphenyl)-6-(2-hydroxyoxaborolan-4-yl)pyridine
PubChem CID150311789
Molecular FormulaC16H17BFNO4
Molecular Weight317.13 g/mol
Exact Mass317.12
IUPAC Name2-(2-fluoro-3,4-dimethoxyphenyl)-6-(2-hydroxyoxaborolan-4-yl)pyridine
SMILESCOc1ccc(-c2cccc(C3COB(O)C3)n2)c(F)c1OC
InChIInChI=1S/C16H17BFNO4/c1-21-14-7-6-11(15(18)16(14)22-2)13-5-3-4-12(19-13)10-8-17(20)23-9-10/h3-7,10,20H,8-9H2,1-2H3
InChIKeyGLTUNHKTJBCFDC-UHFFFAOYSA-N
XLogP2.50
TPSA60.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.13
LogP ≤ 52.50
H-Bond Donors ≤ 51
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 2-(2-fluoro-3,4-dimethoxyphenyl)-6-(2-hydroxyoxaborolan-4-yl)pyridine?
The IUPAC name of 2-(2-fluoro-3,4-dimethoxyphenyl)-6-(2-hydroxyoxaborolan-4-yl)pyridine (CID 150311789) is 2-(2-fluoro-3,4-dimethoxyphenyl)-6-(2-hydroxyoxaborolan-4-yl)pyridine.
What is the SMILES notation for 2-(2-fluoro-3,4-dimethoxyphenyl)-6-(2-hydroxyoxaborolan-4-yl)pyridine?
The canonical SMILES for 2-(2-fluoro-3,4-dimethoxyphenyl)-6-(2-hydroxyoxaborolan-4-yl)pyridine is COc1ccc(-c2cccc(C3COB(O)C3)n2)c(F)c1OC.
What is the InChIKey of 2-(2-fluoro-3,4-dimethoxyphenyl)-6-(2-hydroxyoxaborolan-4-yl)pyridine?
The InChIKey is GLTUNHKTJBCFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BFNO4/c1-21-14-7-6-11(15(18)16(14)22-2)13-5-3-4-12(19-13)10-8-17(20)23-9-10/h3-7,10,20H,8-9H2,1-2H3.
What are the key properties of 2-(2-fluoro-3,4-dimethoxyphenyl)-6-(2-hydroxyoxaborolan-4-yl)pyridine?
2-(2-fluoro-3,4-dimethoxyphenyl)-6-(2-hydroxyoxaborolan-4-yl)pyridine has a molecular weight of 317.13 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-3,4-dimethoxyphenyl)-6-(2-hydroxyoxaborolan-4-yl)pyridine is sourced from PubChem (CID 150311789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).