1-(2,6-difluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone

C15H11BF2O3 — CID 58404253

IUPAC1-(2,6-difluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone
SMILESO=C(Cc1ccc2c(c1)B(O)OC2)c1c(F)cccc1F
InChIInChI=1S/C15H11BF2O3/c17-12-2-1-3-13(18)15(12)14(19)7-9-4-5-10-8-21-16(20)11(10)6-9/h1-6,20H,7-8H2
InChIKeyCOHRDJXQXCOQMX-UHFFFAOYSA-N
MW288.06 g/mol
LogP1.61
Rot. Bonds3

About 1-(2,6-difluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone

1-(2,6-difluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone (PubChem CID 58404253) has the molecular formula C15H11BF2O3 and a molecular weight of 288.06 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone
PubChem CID58404253
Molecular FormulaC15H11BF2O3
Molecular Weight288.06 g/mol
Exact Mass288.08
IUPAC Name1-(2,6-difluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone
SMILESO=C(Cc1ccc2c(c1)B(O)OC2)c1c(F)cccc1F
InChIInChI=1S/C15H11BF2O3/c17-12-2-1-3-13(18)15(12)14(19)7-9-4-5-10-8-21-16(20)11(10)6-9/h1-6,20H,7-8H2
InChIKeyCOHRDJXQXCOQMX-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

1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propan-2-one
CID 58404079
1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone
CID 58373122
1-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(3-fluorophenyl)ethanone
CID 162151601
3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-phenylpropan-1-one
CID 57387598
4-[2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetyl]benzonitrile
CID 58404092
2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(2-nitrophenyl)ethanone
CID 147212323
N-(benzenesulfonyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetamide
CID 171350170
1-(3-chloro-4-methylphenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone
CID 158530517
4-fluorobenzoic acid;1-(4-fluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-hydroxy-3H-2,1-benzoxaborol-6-amine
CID 159581465
N-cyclopropylsulfonyl-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetamide
CID 171357234
1-(2,6-difluorophenyl)-2-(4-fluorophenyl)ethanone
CID 61077688
2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(1-pyridin-2-yltriazol-4-yl)ethanone
CID 157389294

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone?
The IUPAC name of 1-(2,6-difluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone (CID 58404253) is 1-(2,6-difluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone.
What is the SMILES notation for 1-(2,6-difluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone?
The canonical SMILES for 1-(2,6-difluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone is O=C(Cc1ccc2c(c1)B(O)OC2)c1c(F)cccc1F.
What is the InChIKey of 1-(2,6-difluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone?
The InChIKey is COHRDJXQXCOQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BF2O3/c17-12-2-1-3-13(18)15(12)14(19)7-9-4-5-10-8-21-16(20)11(10)6-9/h1-6,20H,7-8H2.
What are the key properties of 1-(2,6-difluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone?
1-(2,6-difluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)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-(2,6-difluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone is sourced from PubChem (CID 58404253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).