1-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(3-fluorophenyl)ethanone

C15H11BF2O3 — CID 162151601

IUPAC1-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(3-fluorophenyl)ethanone
SMILESO=C(Cc1cccc(F)c1)c1cc2c(cc1F)COB2O
InChIInChI=1S/C15H11BF2O3/c17-11-3-1-2-9(4-11)5-15(19)12-7-13-10(6-14(12)18)8-21-16(13)20/h1-4,6-7,20H,5,8H2
InChIKeyZLGYYGDIVQXGAH-UHFFFAOYSA-N
MW288.06 g/mol
LogP1.61
Rot. Bonds3

About 1-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(3-fluorophenyl)ethanone

1-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(3-fluorophenyl)ethanone (PubChem CID 162151601) has the molecular formula C15H11BF2O3 and a molecular weight of 288.06 g/mol. Its IUPAC name is 1-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(3-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(3-fluorophenyl)ethanone
PubChem CID162151601
Molecular FormulaC15H11BF2O3
Molecular Weight288.06 g/mol
Exact Mass288.08
IUPAC Name1-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(3-fluorophenyl)ethanone
SMILESO=C(Cc1cccc(F)c1)c1cc2c(cc1F)COB2O
InChIInChI=1S/C15H11BF2O3/c17-11-3-1-2-9(4-11)5-15(19)12-7-13-10(6-14(12)18)8-21-16(13)20/h1-4,6-7,20H,5,8H2
InChIKeyZLGYYGDIVQXGAH-UHFFFAOYSA-N
XLogP1.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.06
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-benzoylphenyl)-1-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone
CID 148936944
1-(2,6-difluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone
CID 58404253
1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone
CID 58373122
phenacyl 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate
CID 140761746
1-(4-bromo-5-chloro-2-fluorophenyl)-2-(3-fluorophenyl)ethanone
CID 105398326
3-phenylprop-2-ynyl 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate
CID 140761844
2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(2-nitrophenyl)ethanone
CID 147212323
1-(2-amino-5-fluorophenyl)-2-(3-fluorophenyl)ethanone
CID 82685528
cyclohexyl 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate
CID 140761898
1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)ethanone
CID 157261671
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propan-2-one
CID 58404079
1-(4-fluoro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)ethanone
CID 158992983

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(3-fluorophenyl)ethanone?
The IUPAC name of 1-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(3-fluorophenyl)ethanone (CID 162151601) is 1-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(3-fluorophenyl)ethanone.
What is the SMILES notation for 1-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(3-fluorophenyl)ethanone?
The canonical SMILES for 1-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(3-fluorophenyl)ethanone is O=C(Cc1cccc(F)c1)c1cc2c(cc1F)COB2O.
What is the InChIKey of 1-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(3-fluorophenyl)ethanone?
The InChIKey is ZLGYYGDIVQXGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BF2O3/c17-11-3-1-2-9(4-11)5-15(19)12-7-13-10(6-14(12)18)8-21-16(13)20/h1-4,6-7,20H,5,8H2.
What are the key properties of 1-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(3-fluorophenyl)ethanone?
1-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(3-fluorophenyl)ethanone has a molecular weight of 288.06 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(3-fluorophenyl)ethanone is sourced from PubChem (CID 162151601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).