1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(2-fluorophenyl)propan-1-one

C16H13BClFO3 — CID 160858312

IUPAC1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(2-fluorophenyl)propan-1-one
SMILESO=C(CCc1ccccc1F)c1cc2c(cc1Cl)COB2O
InChIInChI=1S/C16H13BClFO3/c18-14-7-11-9-22-17(21)13(11)8-12(14)16(20)6-5-10-3-1-2-4-15(10)19/h1-4,7-8,21H,5-6,9H2
InChIKeySKDQYBMCAZOYTN-UHFFFAOYSA-N
MW318.54 g/mol
LogP2.51
Rot. Bonds4

About 1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(2-fluorophenyl)propan-1-one

1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(2-fluorophenyl)propan-1-one (PubChem CID 160858312) has the molecular formula C16H13BClFO3 and a molecular weight of 318.54 g/mol. Its IUPAC name is 1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(2-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(2-fluorophenyl)propan-1-one
PubChem CID160858312
Molecular FormulaC16H13BClFO3
Molecular Weight318.54 g/mol
Exact Mass318.06
IUPAC Name1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(2-fluorophenyl)propan-1-one
SMILESO=C(CCc1ccccc1F)c1cc2c(cc1Cl)COB2O
InChIInChI=1S/C16H13BClFO3/c18-14-7-11-9-22-17(21)13(11)8-12(14)16(20)6-5-10-3-1-2-4-15(10)19/h1-4,7-8,21H,5-6,9H2
InChIKeySKDQYBMCAZOYTN-UHFFFAOYSA-N
XLogP2.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.54
LogP ≤ 52.51
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-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(4-pyrazol-1-ylphenyl)propan-1-one
CID 159592382
5-chloro-1-hydroxy-6-(4-sulfosulfanylbutanoyl)-3H-2,1-benzoxaborole
CID 153095584
2-(2-benzoylphenyl)-1-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone
CID 148936944
1-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(3-fluorophenyl)ethanone
CID 162151601
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-(2-chloro-4-fluoro-5-methylphenyl)-2-(2-fluorophenyl)ethanone
CID 81045028
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-phenylbutan-1-one
CID 148831057
3-phenylprop-2-ynyl 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate
CID 140761844
1,5-bis(2-fluorophenyl)pentan-3-one
CID 70057472
3-(2-fluorophenyl)propanoic acid
CID 2063866
N-[2-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-fluorophenyl]acetamide
CID 140829370

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(2-fluorophenyl)propan-1-one?
The IUPAC name of 1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(2-fluorophenyl)propan-1-one (CID 160858312) is 1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(2-fluorophenyl)propan-1-one.
What is the SMILES notation for 1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(2-fluorophenyl)propan-1-one?
The canonical SMILES for 1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(2-fluorophenyl)propan-1-one is O=C(CCc1ccccc1F)c1cc2c(cc1Cl)COB2O.
What is the InChIKey of 1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(2-fluorophenyl)propan-1-one?
The InChIKey is SKDQYBMCAZOYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BClFO3/c18-14-7-11-9-22-17(21)13(11)8-12(14)16(20)6-5-10-3-1-2-4-15(10)19/h1-4,7-8,21H,5-6,9H2.
What are the key properties of 1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(2-fluorophenyl)propan-1-one?
1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(2-fluorophenyl)propan-1-one has a molecular weight of 318.54 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(2-fluorophenyl)propan-1-one is sourced from PubChem (CID 160858312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).