1-(3-fluorophenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone

C17H16BFO3 — CID 58373097

IUPAC1-(3-fluorophenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone
SMILESCC1(C)OB(O)c2cc(CC(=O)c3cccc(F)c3)ccc21
InChIInChI=1S/C17H16BFO3/c1-17(2)14-7-6-11(8-15(14)18(21)22-17)9-16(20)12-4-3-5-13(19)10-12/h3-8,10,21H,9H2,1-2H3
InChIKeyPCRCFUNZSWZTND-UHFFFAOYSA-N
MW298.12 g/mol
LogP2.20
Rot. Bonds3

About 1-(3-fluorophenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone

1-(3-fluorophenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone (PubChem CID 58373097) has the molecular formula C17H16BFO3 and a molecular weight of 298.12 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone.

Molecular Properties

Compound Name1-(3-fluorophenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone
PubChem CID58373097
Molecular FormulaC17H16BFO3
Molecular Weight298.12 g/mol
Exact Mass298.12
IUPAC Name1-(3-fluorophenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone
SMILESCC1(C)OB(O)c2cc(CC(=O)c3cccc(F)c3)ccc21
InChIInChI=1S/C17H16BFO3/c1-17(2)14-7-6-11(8-15(14)18(21)22-17)9-16(20)12-4-3-5-13(19)10-12/h3-8,10,21H,9H2,1-2H3
InChIKeyPCRCFUNZSWZTND-UHFFFAOYSA-N
XLogP2.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.12
LogP ≤ 52.20
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-(3-fluorophenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone?
The IUPAC name of 1-(3-fluorophenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone (CID 58373097) is 1-(3-fluorophenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone.
What is the SMILES notation for 1-(3-fluorophenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone?
The canonical SMILES for 1-(3-fluorophenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone is CC1(C)OB(O)c2cc(CC(=O)c3cccc(F)c3)ccc21.
What is the InChIKey of 1-(3-fluorophenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone?
The InChIKey is PCRCFUNZSWZTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BFO3/c1-17(2)14-7-6-11(8-15(14)18(21)22-17)9-16(20)12-4-3-5-13(19)10-12/h3-8,10,21H,9H2,1-2H3.
What are the key properties of 1-(3-fluorophenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone?
1-(3-fluorophenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone has a molecular weight of 298.12 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone is sourced from PubChem (CID 58373097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).