1-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one

C10H10BFO4 — CID 125499799

IUPAC1-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one
SMILESCC(=O)COc1cc2c(cc1F)COB2O
InChIInChI=1S/C10H10BFO4/c1-6(13)4-15-10-3-8-7(2-9(10)12)5-16-11(8)14/h2-3,14H,4-5H2,1H3
InChIKeyNPTSXYKPHAANTG-UHFFFAOYSA-N
MW224.00 g/mol
LogP0.01
Rot. Bonds3

About 1-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one

1-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one (PubChem CID 125499799) has the molecular formula C10H10BFO4 and a molecular weight of 224.00 g/mol. Its IUPAC name is 1-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one.

Molecular Properties

Compound Name1-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one
PubChem CID125499799
Molecular FormulaC10H10BFO4
Molecular Weight224.00 g/mol
Exact Mass224.07
IUPAC Name1-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one
SMILESCC(=O)COc1cc2c(cc1F)COB2O
InChIInChI=1S/C10H10BFO4/c1-6(13)4-15-10-3-8-7(2-9(10)12)5-16-11(8)14/h2-3,14H,4-5H2,1H3
InChIKeyNPTSXYKPHAANTG-UHFFFAOYSA-N
XLogP0.01
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.00
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile
CID 124672986
(2R)-2-amino-3-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile
CID 124672985
5,6-difluoro-1-hydroxy-3H-2,1-benzoxaborole
CID 11845752
1-[[7-(dimethylamino)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]propan-2-one
CID 90461572
2-oxopropyl 5-chloro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate
CID 140761947
5-chloro-6-[(6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(3-oxobutoxy)pyridine-3-carbonitrile
CID 90113318
1-[(1-hydroxy-7-propyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one
CID 90459081
1-[(1-hydroxy-7-nitro-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one
CID 90461735
1-[(1-hydroxy-7-phenyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one
CID 90457849
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propan-2-one
CID 58404079
6-[(6-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-fluoro-2-(5-oxohexoxy)pyridine-3-carbonitrile
CID 53346445
ethyl 5-fluoro-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methylbenzoate
CID 67568864

Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one?
The IUPAC name of 1-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one (CID 125499799) is 1-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one.
What is the SMILES notation for 1-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one?
The canonical SMILES for 1-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one is CC(=O)COc1cc2c(cc1F)COB2O.
What is the InChIKey of 1-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one?
The InChIKey is NPTSXYKPHAANTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BFO4/c1-6(13)4-15-10-3-8-7(2-9(10)12)5-16-11(8)14/h2-3,14H,4-5H2,1H3.
What are the key properties of 1-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one?
1-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one has a molecular weight of 224.00 g/mol, XLogP of 0.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one is sourced from PubChem (CID 125499799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).