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

C17H15BClFO3 — CID 58373069

IUPAC1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone
SMILESCC1(C)OB(O)c2cc(CC(=O)c3ccc(F)cc3Cl)ccc21
InChIInChI=1S/C17H15BClFO3/c1-17(2)13-6-3-10(7-14(13)18(22)23-17)8-16(21)12-5-4-11(20)9-15(12)19/h3-7,9,22H,8H2,1-2H3
InChIKeyYNMKRFKGQIALGT-UHFFFAOYSA-N
MW332.57 g/mol
LogP2.86
Rot. Bonds3

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

1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone (PubChem CID 58373069) has the molecular formula C17H15BClFO3 and a molecular weight of 332.57 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone
PubChem CID58373069
Molecular FormulaC17H15BClFO3
Molecular Weight332.57 g/mol
Exact Mass332.08
IUPAC Name1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone
SMILESCC1(C)OB(O)c2cc(CC(=O)c3ccc(F)cc3Cl)ccc21
InChIInChI=1S/C17H15BClFO3/c1-17(2)13-6-3-10(7-14(13)18(22)23-17)8-16(21)12-5-4-11(20)9-15(12)19/h3-7,9,22H,8H2,1-2H3
InChIKeyYNMKRFKGQIALGT-UHFFFAOYSA-N
XLogP2.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.57
LogP ≤ 52.86
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-(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-(1-hydroxy-3,3-dimethyl-2H-1-benzoborol-6-yl)ethanone
CID 158982385
1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone
CID 58373122
2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-1-naphthalen-1-ylethanone
CID 58373188
1-(2-chloro-4-fluorophenyl)-2-(4-ethylphenyl)ethanone
CID 63410277
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)-2-(3,4-dimethoxyphenyl)ethanone
CID 61054868
1-(2-chloro-4-fluorophenyl)propan-1-one
CID 19009630
1-(2-chloro-4-fluorophenyl)-2-(2,5-difluorophenyl)ethanone
CID 62945008
2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-1-(5-methyl-1-pyridin-2-yltriazol-4-yl)ethanone
CID 158598845
6-chloro-2-fluoro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-3-methylbenzamide
CID 67358094

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone (CID 58373069) is 1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone is CC1(C)OB(O)c2cc(CC(=O)c3ccc(F)cc3Cl)ccc21.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone?
The InChIKey is YNMKRFKGQIALGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BClFO3/c1-17(2)13-6-3-10(7-14(13)18(22)23-17)8-16(21)12-5-4-11(20)9-15(12)19/h3-7,9,22H,8H2,1-2H3.
What are the key properties of 1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone?
1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone has a molecular weight of 332.57 g/mol, XLogP of 2.86, 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-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone is sourced from PubChem (CID 58373069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).