1-(2,4-dimethoxyphenyl)-5-fluoro-3H-2,1-benzoxaborole

C15H14BFO3 — CID 24831026

IUPAC1-(2,4-dimethoxyphenyl)-5-fluoro-3H-2,1-benzoxaborole
SMILESCOc1ccc(B2OCc3cc(F)ccc32)c(OC)c1
InChIInChI=1S/C15H14BFO3/c1-18-12-4-6-14(15(8-12)19-2)16-13-5-3-11(17)7-10(13)9-20-16/h3-8H,9H2,1-2H3
InChIKeyWXRYMNBZWOWNAE-UHFFFAOYSA-N
MW272.08 g/mol
LogP1.48
Rot. Bonds3

About 1-(2,4-dimethoxyphenyl)-5-fluoro-3H-2,1-benzoxaborole

1-(2,4-dimethoxyphenyl)-5-fluoro-3H-2,1-benzoxaborole (PubChem CID 24831026) has the molecular formula C15H14BFO3 and a molecular weight of 272.08 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-5-fluoro-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-5-fluoro-3H-2,1-benzoxaborole
PubChem CID24831026
Molecular FormulaC15H14BFO3
Molecular Weight272.08 g/mol
Exact Mass272.10
IUPAC Name1-(2,4-dimethoxyphenyl)-5-fluoro-3H-2,1-benzoxaborole
SMILESCOc1ccc(B2OCc3cc(F)ccc32)c(OC)c1
InChIInChI=1S/C15H14BFO3/c1-18-12-4-6-14(15(8-12)19-2)16-13-5-3-11(17)7-10(13)9-20-16/h3-8H,9H2,1-2H3
InChIKeyWXRYMNBZWOWNAE-UHFFFAOYSA-N
XLogP1.48
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.08
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-1-(2-methoxy-5-methylphenyl)-3H-2,1-benzoxaborole
CID 24831187
5-fluoro-1-(furan-3-yl)-3H-2,1-benzoxaborole
CID 11845746
1-butoxy-5-fluoro-3H-2,1-benzoxaborole
CID 90324234
N-(2,4-dimethoxyphenyl)-5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide
CID 140761946
7-fluoro-2-methoxy-10,10-dimethyl-9H-phenanthrene
CID 175802586
1-(2,5-dimethoxyphenyl)-5-fluoro-2,3-dihydroinden-1-ol
CID 116531723
1-(2,4-dimethoxyphenyl)-N-[(5-fluoro-2-methylphenyl)methyl]methanamine
CID 115967968
1-(2,4-dimethoxyphenyl)sulfonyl-5-fluoro-2,3-dihydroindole
CID 110714003
(2,4-dimethoxyphenyl)-(5-fluoro-2-methoxyphenyl)methanone
CID 43339638
5-fluoro-1-hydroxy-3H-2,1-benzoxaborole;[4-fluoro-2-(hydroxymethyl)phenyl]boronic acid
CID 159108959
1-[2-(2,4-dimethoxyphenyl)-5-fluorophenyl]ethanone
CID 175647044
1-[1-(4-fluorophenyl)ethyl]-2,4-dimethoxybenzene
CID 132933151

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-5-fluoro-3H-2,1-benzoxaborole?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-5-fluoro-3H-2,1-benzoxaborole (CID 24831026) is 1-(2,4-dimethoxyphenyl)-5-fluoro-3H-2,1-benzoxaborole.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-5-fluoro-3H-2,1-benzoxaborole?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-5-fluoro-3H-2,1-benzoxaborole is COc1ccc(B2OCc3cc(F)ccc32)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-5-fluoro-3H-2,1-benzoxaborole?
The InChIKey is WXRYMNBZWOWNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BFO3/c1-18-12-4-6-14(15(8-12)19-2)16-13-5-3-11(17)7-10(13)9-20-16/h3-8H,9H2,1-2H3.
What are the key properties of 1-(2,4-dimethoxyphenyl)-5-fluoro-3H-2,1-benzoxaborole?
1-(2,4-dimethoxyphenyl)-5-fluoro-3H-2,1-benzoxaborole has a molecular weight of 272.08 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-5-fluoro-3H-2,1-benzoxaborole is sourced from PubChem (CID 24831026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).