5-fluoro-1-(2-methoxy-5-methylphenyl)-3H-2,1-benzoxaborole

C15H14BFO2 — CID 24831187

IUPAC5-fluoro-1-(2-methoxy-5-methylphenyl)-3H-2,1-benzoxaborole
SMILESCOc1ccc(C)cc1B1OCc2cc(F)ccc21
InChIInChI=1S/C15H14BFO2/c1-10-3-6-15(18-2)14(7-10)16-13-5-4-12(17)8-11(13)9-19-16/h3-8H,9H2,1-2H3
InChIKeyIMPWPUUESLNZLF-UHFFFAOYSA-N
MW256.08 g/mol
LogP1.78
Rot. Bonds2

About 5-fluoro-1-(2-methoxy-5-methylphenyl)-3H-2,1-benzoxaborole

5-fluoro-1-(2-methoxy-5-methylphenyl)-3H-2,1-benzoxaborole (PubChem CID 24831187) has the molecular formula C15H14BFO2 and a molecular weight of 256.08 g/mol. Its IUPAC name is 5-fluoro-1-(2-methoxy-5-methylphenyl)-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name5-fluoro-1-(2-methoxy-5-methylphenyl)-3H-2,1-benzoxaborole
PubChem CID24831187
Molecular FormulaC15H14BFO2
Molecular Weight256.08 g/mol
Exact Mass256.11
IUPAC Name5-fluoro-1-(2-methoxy-5-methylphenyl)-3H-2,1-benzoxaborole
SMILESCOc1ccc(C)cc1B1OCc2cc(F)ccc21
InChIInChI=1S/C15H14BFO2/c1-10-3-6-15(18-2)14(7-10)16-13-5-4-12(17)8-11(13)9-19-16/h3-8H,9H2,1-2H3
InChIKeyIMPWPUUESLNZLF-UHFFFAOYSA-N
XLogP1.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.08
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-fluoro-1-(2-methoxy-5-methylphenyl)-3H-2,1-benzoxaborole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,4-dimethoxyphenyl)-5-fluoro-3H-2,1-benzoxaborole
CID 24831026
2-(5-fluoro-2-methoxyphenyl)-5,5-dimethyl-1,3,2-dioxaborinane
CID 53433664
ethane;4-fluoro-1-methoxy-2-methylbenzene
CID 143329013
1-methoxy-2,4-dimethyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
CID 169444379
(2,4-dimethylphenyl)-(5-fluoro-2-methoxyphenyl)methanol
CID 61086897
(4-fluoro-2-methylphenyl)-(2-methoxy-5-methylphenyl)methanol
CID 63899302
(2,5-dimethylphenyl)-[4-(5-fluoro-2-methoxybenzoyl)piperazin-1-yl]methanone
CID 110814877
[5-fluoro-7-(2-methoxy-5-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 11323664
1-(2,4-dimethylphenyl)-1-(5-fluoro-2-methoxyphenyl)-N-methylmethanamine
CID 43485698
(2,5-difluorophenyl)-(2-methoxy-5-methylphenyl)methanone
CID 62504204
1-(4-fluoro-2-methylphenyl)-2-(2-methoxy-5-methylphenyl)-N-methylethanamine
CID 81267976
5-fluoro-2-[(2-methoxy-5-methylphenyl)methylsulfonyl]aniline
CID 81186279

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-(2-methoxy-5-methylphenyl)-3H-2,1-benzoxaborole?
The IUPAC name of 5-fluoro-1-(2-methoxy-5-methylphenyl)-3H-2,1-benzoxaborole (CID 24831187) is 5-fluoro-1-(2-methoxy-5-methylphenyl)-3H-2,1-benzoxaborole.
What is the SMILES notation for 5-fluoro-1-(2-methoxy-5-methylphenyl)-3H-2,1-benzoxaborole?
The canonical SMILES for 5-fluoro-1-(2-methoxy-5-methylphenyl)-3H-2,1-benzoxaborole is COc1ccc(C)cc1B1OCc2cc(F)ccc21.
What is the InChIKey of 5-fluoro-1-(2-methoxy-5-methylphenyl)-3H-2,1-benzoxaborole?
The InChIKey is IMPWPUUESLNZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BFO2/c1-10-3-6-15(18-2)14(7-10)16-13-5-4-12(17)8-11(13)9-19-16/h3-8H,9H2,1-2H3.
What are the key properties of 5-fluoro-1-(2-methoxy-5-methylphenyl)-3H-2,1-benzoxaborole?
5-fluoro-1-(2-methoxy-5-methylphenyl)-3H-2,1-benzoxaborole has a molecular weight of 256.08 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-(2-methoxy-5-methylphenyl)-3H-2,1-benzoxaborole is sourced from PubChem (CID 24831187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).