(3-fluoro-4-methyl-3,4-dihydropyridin-5-yl)boronic acid

C6H9BFNO2 — CID 123622206

IUPAC(3-fluoro-4-methyl-3,4-dihydropyridin-5-yl)boronic acid
SMILESCC1C(B(O)O)=CN=CC1F
InChIInChI=1S/C6H9BFNO2/c1-4-5(7(10)11)2-9-3-6(4)8/h2-4,6,10-11H,1H3
InChIKeyJNPOBBVHDWGQIT-UHFFFAOYSA-N
MW156.95 g/mol
LogP-0.06
Rot. Bonds1

About (3-fluoro-4-methyl-3,4-dihydropyridin-5-yl)boronic acid

(3-fluoro-4-methyl-3,4-dihydropyridin-5-yl)boronic acid (PubChem CID 123622206) has the molecular formula C6H9BFNO2 and a molecular weight of 156.95 g/mol. Its IUPAC name is (3-fluoro-4-methyl-3,4-dihydropyridin-5-yl)boronic acid.

Molecular Properties

Compound Name(3-fluoro-4-methyl-3,4-dihydropyridin-5-yl)boronic acid
PubChem CID123622206
Molecular FormulaC6H9BFNO2
Molecular Weight156.95 g/mol
Exact Mass157.07
IUPAC Name(3-fluoro-4-methyl-3,4-dihydropyridin-5-yl)boronic acid
SMILESCC1C(B(O)O)=CN=CC1F
InChIInChI=1S/C6H9BFNO2/c1-4-5(7(10)11)2-9-3-6(4)8/h2-4,6,10-11H,1H3
InChIKeyJNPOBBVHDWGQIT-UHFFFAOYSA-N
XLogP-0.06
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.95
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-5-fluoro-3-methyl-3,4-dihydropyridine
CID 89024044
5-Fluoro-3-methyl-3,4-dihydropyridine
CID 123967163
5-Fluoro-4-methyl-3,4-dihydropyridine
CID 155454905
3,4-Dihydropyridin-5-ylboronic acid
CID 173693097

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methyl-3,4-dihydropyridin-5-yl)boronic acid?
The IUPAC name of (3-fluoro-4-methyl-3,4-dihydropyridin-5-yl)boronic acid (CID 123622206) is (3-fluoro-4-methyl-3,4-dihydropyridin-5-yl)boronic acid.
What is the SMILES notation for (3-fluoro-4-methyl-3,4-dihydropyridin-5-yl)boronic acid?
The canonical SMILES for (3-fluoro-4-methyl-3,4-dihydropyridin-5-yl)boronic acid is CC1C(B(O)O)=CN=CC1F.
What is the InChIKey of (3-fluoro-4-methyl-3,4-dihydropyridin-5-yl)boronic acid?
The InChIKey is JNPOBBVHDWGQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BFNO2/c1-4-5(7(10)11)2-9-3-6(4)8/h2-4,6,10-11H,1H3.
What are the key properties of (3-fluoro-4-methyl-3,4-dihydropyridin-5-yl)boronic acid?
(3-fluoro-4-methyl-3,4-dihydropyridin-5-yl)boronic acid has a molecular weight of 156.95 g/mol, XLogP of -0.06, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methyl-3,4-dihydropyridin-5-yl)boronic acid is sourced from PubChem (CID 123622206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).