6-chloro-2-fluoro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-3-methylbenzamide

C17H16BClFNO3 — CID 67358094

IUPAC6-chloro-2-fluoro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-3-methylbenzamide
SMILESCc1ccc(Cl)c(C(=O)Nc2ccc3c(c2)B(O)OC3(C)C)c1F
InChIInChI=1S/C17H16BClFNO3/c1-9-4-7-13(19)14(15(9)20)16(22)21-10-5-6-11-12(8-10)18(23)24-17(11,2)3/h4-8,23H,1-3H3,(H,21,22)
InChIKeyOXIAWOGKEDPBOC-UHFFFAOYSA-N
MW347.58 g/mol
LogP2.99
Rot. Bonds2

About 6-chloro-2-fluoro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-3-methylbenzamide

6-chloro-2-fluoro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-3-methylbenzamide (PubChem CID 67358094) has the molecular formula C17H16BClFNO3 and a molecular weight of 347.58 g/mol. Its IUPAC name is 6-chloro-2-fluoro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-3-methylbenzamide.

Molecular Properties

Compound Name6-chloro-2-fluoro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-3-methylbenzamide
PubChem CID67358094
Molecular FormulaC17H16BClFNO3
Molecular Weight347.58 g/mol
Exact Mass347.09
IUPAC Name6-chloro-2-fluoro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-3-methylbenzamide
SMILESCc1ccc(Cl)c(C(=O)Nc2ccc3c(c2)B(O)OC3(C)C)c1F
InChIInChI=1S/C17H16BClFNO3/c1-9-4-7-13(19)14(15(9)20)16(22)21-10-5-6-11-12(8-10)18(23)24-17(11,2)3/h4-8,23H,1-3H3,(H,21,22)
InChIKeyOXIAWOGKEDPBOC-UHFFFAOYSA-N
XLogP2.99
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.58
LogP ≤ 52.99
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

2,3,4,5,6-pentafluoro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)benzamide
CID 87369863
2-chloro-6-fluoro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)benzamide
CID 67359042
N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-3,5-bis(trifluoromethyl)benzamide
CID 87369699
6-chloro-2-fluoro-3-methyl-N-pyridin-4-ylbenzamide
CID 59618078
N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-2-methoxybenzamide
CID 67358997
N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-2-(trifluoromethoxy)benzamide
CID 67359079
6-fluoro-1-hydroxy-3,3,5-trimethyl-2,1-benzoxaborole
CID 86685095
6-chloro-2-fluoro-N-[4-[2-(hydroxyamino)-2-oxo-1-phenylethyl]phenyl]-3-methylbenzamide
CID 87444046
N-[4-chloro-3-(ethylcarbamoyl)phenyl]-2,3-difluoro-4-methylbenzamide
CID 131944998
1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-amine
CID 58373100
[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 164653314
2-chloro-6-fluoro-N-(3-hydroxy-4-methylphenyl)benzamide
CID 64793467

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-fluoro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-3-methylbenzamide?
The IUPAC name of 6-chloro-2-fluoro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-3-methylbenzamide (CID 67358094) is 6-chloro-2-fluoro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-3-methylbenzamide.
What is the SMILES notation for 6-chloro-2-fluoro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-3-methylbenzamide?
The canonical SMILES for 6-chloro-2-fluoro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-3-methylbenzamide is Cc1ccc(Cl)c(C(=O)Nc2ccc3c(c2)B(O)OC3(C)C)c1F.
What is the InChIKey of 6-chloro-2-fluoro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-3-methylbenzamide?
The InChIKey is OXIAWOGKEDPBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BClFNO3/c1-9-4-7-13(19)14(15(9)20)16(22)21-10-5-6-11-12(8-10)18(23)24-17(11,2)3/h4-8,23H,1-3H3,(H,21,22).
What are the key properties of 6-chloro-2-fluoro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-3-methylbenzamide?
6-chloro-2-fluoro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-3-methylbenzamide has a molecular weight of 347.58 g/mol, XLogP of 2.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-fluoro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-3-methylbenzamide is sourced from PubChem (CID 67358094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).