N-[2-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-fluorophenyl]acetamide

C15H12BClFNO3 — CID 140829370

IUPACN-[2-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-fluorophenyl]acetamide
SMILESCC(=O)Nc1ccc(F)cc1-c1cc2c(cc1Cl)COB2O
InChIInChI=1S/C15H12BClFNO3/c1-8(20)19-15-3-2-10(18)5-12(15)11-6-13-9(4-14(11)17)7-22-16(13)21/h2-6,21H,7H2,1H3,(H,19,20)
InChIKeyVGGYPOLKHYOANK-UHFFFAOYSA-N
MW319.53 g/mol
LogP2.32
Rot. Bonds2

About N-[2-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-fluorophenyl]acetamide

N-[2-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-fluorophenyl]acetamide (PubChem CID 140829370) has the molecular formula C15H12BClFNO3 and a molecular weight of 319.53 g/mol. Its IUPAC name is N-[2-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-fluorophenyl]acetamide.

Molecular Properties

Compound NameN-[2-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-fluorophenyl]acetamide
PubChem CID140829370
Molecular FormulaC15H12BClFNO3
Molecular Weight319.53 g/mol
Exact Mass319.06
IUPAC NameN-[2-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-fluorophenyl]acetamide
SMILESCC(=O)Nc1ccc(F)cc1-c1cc2c(cc1Cl)COB2O
InChIInChI=1S/C15H12BClFNO3/c1-8(20)19-15-3-2-10(18)5-12(15)11-6-13-9(4-14(11)17)7-22-16(13)21/h2-6,21H,7H2,1H3,(H,19,20)
InChIKeyVGGYPOLKHYOANK-UHFFFAOYSA-N
XLogP2.32
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.53
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-6-(2-chlorothiophen-3-yl)-1-hydroxy-3H-2,1-benzoxaborole
CID 140829460
5-chloro-6-(3,4-dimethylphenyl)-1-hydroxy-3H-2,1-benzoxaborole
CID 140829353
O-[(4-fluorophenyl)methyl] N-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamothioate
CID 147228040
N-(2-chloro-5-fluorophenyl)acetamide
CID 102458235
5,6-difluoro-1-hydroxy-3H-2,1-benzoxaborole
CID 11845752
4-[5-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-pyridinyl]morpholine
CID 140829386
N-(2-amino-4-fluorophenyl)acetamide;ethane
CID 178102337
N-(4-fluoro-2-formylphenyl)acetamide
CID 84768300
5-(4-fluorophenoxy)-1-hydroxy-3H-2,1-benzoxaborole
CID 44591599
N-[2-[(4-chloro-3-methylphenyl)sulfonylamino]-4-fluorophenyl]acetamide
CID 113093031
6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-amine
CID 130120860
N-[4-[(2-bromo-4-fluorophenyl)methylamino]-2-chlorophenyl]acetamide
CID 103817850

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-fluorophenyl]acetamide?
The IUPAC name of N-[2-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-fluorophenyl]acetamide (CID 140829370) is N-[2-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-fluorophenyl]acetamide.
What is the SMILES notation for N-[2-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-fluorophenyl]acetamide?
The canonical SMILES for N-[2-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-fluorophenyl]acetamide is CC(=O)Nc1ccc(F)cc1-c1cc2c(cc1Cl)COB2O.
What is the InChIKey of N-[2-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-fluorophenyl]acetamide?
The InChIKey is VGGYPOLKHYOANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BClFNO3/c1-8(20)19-15-3-2-10(18)5-12(15)11-6-13-9(4-14(11)17)7-22-16(13)21/h2-6,21H,7H2,1H3,(H,19,20).
What are the key properties of N-[2-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-fluorophenyl]acetamide?
N-[2-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-fluorophenyl]acetamide has a molecular weight of 319.53 g/mol, XLogP of 2.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-fluorophenyl]acetamide is sourced from PubChem (CID 140829370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).