N-(2,4-dimethoxyphenyl)-5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide

C16H15BFNO5 — CID 140761946

IUPACN-(2,4-dimethoxyphenyl)-5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide
SMILESCOc1ccc(NC(=O)c2cc3c(cc2F)COB3O)c(OC)c1
InChIInChI=1S/C16H15BFNO5/c1-22-10-3-4-14(15(6-10)23-2)19-16(20)11-7-12-9(5-13(11)18)8-24-17(12)21/h3-7,21H,8H2,1-2H3,(H,19,20)
InChIKeyHPKAFTWVVVYRFD-UHFFFAOYSA-N
MW331.11 g/mol
LogP1.31
Rot. Bonds4

About N-(2,4-dimethoxyphenyl)-5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide

N-(2,4-dimethoxyphenyl)-5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide (PubChem CID 140761946) has the molecular formula C16H15BFNO5 and a molecular weight of 331.11 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide
PubChem CID140761946
Molecular FormulaC16H15BFNO5
Molecular Weight331.11 g/mol
Exact Mass331.10
IUPAC NameN-(2,4-dimethoxyphenyl)-5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide
SMILESCOc1ccc(NC(=O)c2cc3c(cc2F)COB3O)c(OC)c1
InChIInChI=1S/C16H15BFNO5/c1-22-10-3-4-14(15(6-10)23-2)19-16(20)11-7-12-9(5-13(11)18)8-24-17(12)21/h3-7,21H,8H2,1-2H3,(H,19,20)
InChIKeyHPKAFTWVVVYRFD-UHFFFAOYSA-N
XLogP1.31
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.11
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-dimethoxyphenyl)-2,3,4,5-tetrafluorobenzamide
CID 3908223
2,4-dichloro-N-(2,4-dimethoxyphenyl)-5-fluorobenzamide
CID 9192573
2-amino-N-(2,4-dimethoxyphenyl)-4-fluorobenzamide
CID 62060818
N-(2,4-dimethoxyphenyl)-4-fluorobenzamide
CID 2832276
2-chloro-N-(2,4-dimethoxyphenyl)benzamide
CID 722324
2-amino-N-(2,4-dimethoxyphenyl)benzamide
CID 902679
2-bromo-N-(2,4-dimethoxyphenyl)-3-methylbenzamide
CID 103852740
2-amino-N-(4-fluoro-2-methoxyphenyl)-4-methoxybenzamide
CID 115413055
N-(4-bromo-2-fluorophenyl)-2,4-dimethoxybenzamide
CID 1154183
N-(2,4-dimethoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carboxamide
CID 110766220
2,4-diamino-N-(2,4-dimethoxyphenyl)benzamide
CID 61089728
N-(2,4-dimethoxyphenyl)-5-methyl-1,3,4-oxadiazole-2-carboxamide
CID 110392914

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide (CID 140761946) is N-(2,4-dimethoxyphenyl)-5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide is COc1ccc(NC(=O)c2cc3c(cc2F)COB3O)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide?
The InChIKey is HPKAFTWVVVYRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BFNO5/c1-22-10-3-4-14(15(6-10)23-2)19-16(20)11-7-12-9(5-13(11)18)8-24-17(12)21/h3-7,21H,8H2,1-2H3,(H,19,20).
What are the key properties of N-(2,4-dimethoxyphenyl)-5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide?
N-(2,4-dimethoxyphenyl)-5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide has a molecular weight of 331.11 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide is sourced from PubChem (CID 140761946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).