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

C16H13BClFO3 — CID 58373071

IUPAC1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-6-yl)ethanone
SMILESCC1OB(O)c2cc(CC(=O)c3ccc(F)cc3Cl)ccc21
InChIInChI=1S/C16H13BClFO3/c1-9-12-4-2-10(6-14(12)17(21)22-9)7-16(20)13-5-3-11(19)8-15(13)18/h2-6,8-9,21H,7H2,1H3
InChIKeyVOELCCVMCPQOGT-UHFFFAOYSA-N
MW318.54 g/mol
LogP2.68
Rot. Bonds3

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

1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-6-yl)ethanone (PubChem CID 58373071) has the molecular formula C16H13BClFO3 and a molecular weight of 318.54 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-6-yl)ethanone.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-6-yl)ethanone
PubChem CID58373071
Molecular FormulaC16H13BClFO3
Molecular Weight318.54 g/mol
Exact Mass318.06
IUPAC Name1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-6-yl)ethanone
SMILESCC1OB(O)c2cc(CC(=O)c3ccc(F)cc3Cl)ccc21
InChIInChI=1S/C16H13BClFO3/c1-9-12-4-2-10(6-14(12)17(21)22-9)7-16(20)13-5-3-11(19)8-15(13)18/h2-6,8-9,21H,7H2,1H3
InChIKeyVOELCCVMCPQOGT-UHFFFAOYSA-N
XLogP2.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.54
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-6-yl)ethanone?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-6-yl)ethanone (CID 58373071) is 1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-6-yl)ethanone.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-6-yl)ethanone?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-6-yl)ethanone is CC1OB(O)c2cc(CC(=O)c3ccc(F)cc3Cl)ccc21.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-6-yl)ethanone?
The InChIKey is VOELCCVMCPQOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BClFO3/c1-9-12-4-2-10(6-14(12)17(21)22-9)7-16(20)13-5-3-11(19)8-15(13)18/h2-6,8-9,21H,7H2,1H3.
What are the key properties of 1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-6-yl)ethanone?
1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-6-yl)ethanone has a molecular weight of 318.54 g/mol, XLogP of 2.68, 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-3-methyl-3H-2,1-benzoxaborol-6-yl)ethanone is sourced from PubChem (CID 58373071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).