1-(2-fluoro-4-methylphenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone

C18H18BFO3 — CID 58373120

IUPAC1-(2-fluoro-4-methylphenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone
SMILESCc1ccc(C(=O)Cc2ccc3c(c2)B(O)OC3(C)C)c(F)c1
InChIInChI=1S/C18H18BFO3/c1-11-4-6-13(16(20)8-11)17(21)10-12-5-7-14-15(9-12)19(22)23-18(14,2)3/h4-9,22H,10H2,1-3H3
InChIKeyNRWSVWXLSYFRFB-UHFFFAOYSA-N
MW312.15 g/mol
LogP2.51
Rot. Bonds3

About 1-(2-fluoro-4-methylphenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone

1-(2-fluoro-4-methylphenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone (PubChem CID 58373120) has the molecular formula C18H18BFO3 and a molecular weight of 312.15 g/mol. Its IUPAC name is 1-(2-fluoro-4-methylphenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone.

Molecular Properties

Compound Name1-(2-fluoro-4-methylphenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone
PubChem CID58373120
Molecular FormulaC18H18BFO3
Molecular Weight312.15 g/mol
Exact Mass312.13
IUPAC Name1-(2-fluoro-4-methylphenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone
SMILESCc1ccc(C(=O)Cc2ccc3c(c2)B(O)OC3(C)C)c(F)c1
InChIInChI=1S/C18H18BFO3/c1-11-4-6-13(16(20)8-11)17(21)10-12-5-7-14-15(9-12)19(22)23-18(14,2)3/h4-9,22H,10H2,1-3H3
InChIKeyNRWSVWXLSYFRFB-UHFFFAOYSA-N
XLogP2.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.15
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2-fluoro-4-methylphenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-methylphenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone?
The IUPAC name of 1-(2-fluoro-4-methylphenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone (CID 58373120) is 1-(2-fluoro-4-methylphenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone.
What is the SMILES notation for 1-(2-fluoro-4-methylphenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone?
The canonical SMILES for 1-(2-fluoro-4-methylphenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone is Cc1ccc(C(=O)Cc2ccc3c(c2)B(O)OC3(C)C)c(F)c1.
What is the InChIKey of 1-(2-fluoro-4-methylphenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone?
The InChIKey is NRWSVWXLSYFRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BFO3/c1-11-4-6-13(16(20)8-11)17(21)10-12-5-7-14-15(9-12)19(22)23-18(14,2)3/h4-9,22H,10H2,1-3H3.
What are the key properties of 1-(2-fluoro-4-methylphenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone?
1-(2-fluoro-4-methylphenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone has a molecular weight of 312.15 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-methylphenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone is sourced from PubChem (CID 58373120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).