1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone

C15H11BClFO3 — CID 58373122

IUPAC1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone
SMILESO=C(Cc1ccc2c(c1)B(O)OC2)c1ccc(F)cc1Cl
InChIInChI=1S/C15H11BClFO3/c17-14-7-11(18)3-4-12(14)15(19)6-9-1-2-10-8-21-16(20)13(10)5-9/h1-5,7,20H,6,8H2
InChIKeyUNEKVQFQWRDYOD-UHFFFAOYSA-N
MW304.51 g/mol
LogP2.12
Rot. Bonds3

About 1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone

1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone (PubChem CID 58373122) has the molecular formula C15H11BClFO3 and a molecular weight of 304.51 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone
PubChem CID58373122
Molecular FormulaC15H11BClFO3
Molecular Weight304.51 g/mol
Exact Mass304.05
IUPAC Name1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone
SMILESO=C(Cc1ccc2c(c1)B(O)OC2)c1ccc(F)cc1Cl
InChIInChI=1S/C15H11BClFO3/c17-14-7-11(18)3-4-12(14)15(19)6-9-1-2-10-8-21-16(20)13(10)5-9/h1-5,7,20H,6,8H2
InChIKeyUNEKVQFQWRDYOD-UHFFFAOYSA-N
XLogP2.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.51
LogP ≤ 52.12
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-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone
CID 58373069
1-(2,6-difluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone
CID 58404253
1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3,3-dimethyl-2H-1-benzoborol-6-yl)ethanone
CID 158982385
1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)ethanone
CID 157261671
1-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(3-fluorophenyl)ethanone
CID 162151601
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propan-2-one
CID 58404079
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
1-(2-chloro-4-fluorophenyl)-2-(4-ethylphenyl)ethanone
CID 63410277
2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(2-nitrophenyl)ethanone
CID 147212323
4-[2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetyl]benzonitrile
CID 58404092
1-(2-chloro-4-fluorophenyl)-2-(3,4-dimethoxyphenyl)ethanone
CID 61054868
3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-phenylpropan-1-one
CID 57387598

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone (CID 58373122) is 1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone is O=C(Cc1ccc2c(c1)B(O)OC2)c1ccc(F)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone?
The InChIKey is UNEKVQFQWRDYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BClFO3/c17-14-7-11(18)3-4-12(14)15(19)6-9-1-2-10-8-21-16(20)13(10)5-9/h1-5,7,20H,6,8H2.
What are the key properties of 1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone?
1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone has a molecular weight of 304.51 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone is sourced from PubChem (CID 58373122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).