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

C18H17BClFO2 — CID 158982385

IUPAC1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3,3-dimethyl-2H-1-benzoborol-6-yl)ethanone
SMILESCC1(C)CB(O)c2cc(CC(=O)c3ccc(F)cc3Cl)ccc21
InChIInChI=1S/C18H17BClFO2/c1-18(2)10-19(23)15-7-11(3-6-14(15)18)8-17(22)13-5-4-12(21)9-16(13)20/h3-7,9,23H,8,10H2,1-2H3
InChIKeyJQBCGDDJYGGICX-UHFFFAOYSA-N
MW330.60 g/mol
LogP3.39
Rot. Bonds3

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

1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3,3-dimethyl-2H-1-benzoborol-6-yl)ethanone (PubChem CID 158982385) has the molecular formula C18H17BClFO2 and a molecular weight of 330.60 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3,3-dimethyl-2H-1-benzoborol-6-yl)ethanone.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3,3-dimethyl-2H-1-benzoborol-6-yl)ethanone
PubChem CID158982385
Molecular FormulaC18H17BClFO2
Molecular Weight330.60 g/mol
Exact Mass330.10
IUPAC Name1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3,3-dimethyl-2H-1-benzoborol-6-yl)ethanone
SMILESCC1(C)CB(O)c2cc(CC(=O)c3ccc(F)cc3Cl)ccc21
InChIInChI=1S/C18H17BClFO2/c1-18(2)10-19(23)15-7-11(3-6-14(15)18)8-17(22)13-5-4-12(21)9-16(13)20/h3-7,9,23H,8,10H2,1-2H3
InChIKeyJQBCGDDJYGGICX-UHFFFAOYSA-N
XLogP3.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.60
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3,3-dimethyl-2H-1-benzoborol-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

Related Compounds

1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone
CID 58373069
1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone
CID 58373122
1-(2-chloro-4-fluorophenyl)-2-(4-ethylphenyl)ethanone
CID 63410277
1-(2-chloro-4-fluorophenyl)-2-(3,4-dimethoxyphenyl)ethanone
CID 61054868
1-(2-chloro-4-fluorophenyl)propan-1-one
CID 19009630
1-(2-chloro-4-propylphenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone
CID 58373076
1-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone
CID 159196381
1-(2-chloro-4-fluorophenyl)-2-(2,5-difluorophenyl)ethanone
CID 62945008
2-amino-6-[5-[2-(2,4-dichlorophenyl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 58449211
2-(3,4-dichlorophenyl)-1-(5-fluoro-2-methylphenyl)ethanone
CID 63409531
1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)ethanone
CID 58373102
1-(2-chloro-4-fluorophenyl)-3,3-dimethylbutan-1-one
CID 146009446

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3,3-dimethyl-2H-1-benzoborol-6-yl)ethanone?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3,3-dimethyl-2H-1-benzoborol-6-yl)ethanone (CID 158982385) is 1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3,3-dimethyl-2H-1-benzoborol-6-yl)ethanone.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3,3-dimethyl-2H-1-benzoborol-6-yl)ethanone?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3,3-dimethyl-2H-1-benzoborol-6-yl)ethanone is CC1(C)CB(O)c2cc(CC(=O)c3ccc(F)cc3Cl)ccc21.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3,3-dimethyl-2H-1-benzoborol-6-yl)ethanone?
The InChIKey is JQBCGDDJYGGICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BClFO2/c1-18(2)10-19(23)15-7-11(3-6-14(15)18)8-17(22)13-5-4-12(21)9-16(13)20/h3-7,9,23H,8,10H2,1-2H3.
What are the key properties of 1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3,3-dimethyl-2H-1-benzoborol-6-yl)ethanone?
1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3,3-dimethyl-2H-1-benzoborol-6-yl)ethanone has a molecular weight of 330.60 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3,3-dimethyl-2H-1-benzoborol-6-yl)ethanone is sourced from PubChem (CID 158982385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).