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

C16H14BClFNO3 — CID 67359042

IUPAC2-chloro-6-fluoro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)benzamide
SMILESCC1(C)OB(O)c2cc(NC(=O)c3c(F)cccc3Cl)ccc21
InChIInChI=1S/C16H14BClFNO3/c1-16(2)10-7-6-9(8-11(10)17(22)23-16)20-15(21)14-12(18)4-3-5-13(14)19/h3-8,22H,1-2H3,(H,20,21)
InChIKeyITUIVJUSTKTYOL-UHFFFAOYSA-N
MW333.56 g/mol
LogP2.68
Rot. Bonds2

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

2-chloro-6-fluoro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)benzamide (PubChem CID 67359042) has the molecular formula C16H14BClFNO3 and a molecular weight of 333.56 g/mol. Its IUPAC name is 2-chloro-6-fluoro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)benzamide.

Molecular Properties

Compound Name2-chloro-6-fluoro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)benzamide
PubChem CID67359042
Molecular FormulaC16H14BClFNO3
Molecular Weight333.56 g/mol
Exact Mass333.07
IUPAC Name2-chloro-6-fluoro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)benzamide
SMILESCC1(C)OB(O)c2cc(NC(=O)c3c(F)cccc3Cl)ccc21
InChIInChI=1S/C16H14BClFNO3/c1-16(2)10-7-6-9(8-11(10)17(22)23-16)20-15(21)14-12(18)4-3-5-13(14)19/h3-8,22H,1-2H3,(H,20,21)
InChIKeyITUIVJUSTKTYOL-UHFFFAOYSA-N
XLogP2.68
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.56
LogP ≤ 52.68
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

6-chloro-2-fluoro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-3-methylbenzamide
CID 67358094
2,3,4,5,6-pentafluoro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)benzamide
CID 87369863
2-chloro-N-(3,4-dichlorophenyl)-6-fluorobenzamide
CID 26085744
N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-3,5-bis(trifluoromethyl)benzamide
CID 87369699
2-chloro-6-fluoro-N-(3-hydroxy-4-methylphenyl)benzamide
CID 64793467
N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-2-(trifluoromethoxy)benzamide
CID 67359079
N-[4-(aminomethyl)phenyl]-2-chloro-6-fluorobenzamide
CID 28754405
2-chloro-6-fluoro-N-pyridin-4-ylbenzamide
CID 25236808
2,6-dichloro-N-(3,4-difluorophenyl)benzamide
CID 4128288
3-[(2-chloro-6-fluorobenzoyl)amino]benzoyl chloride
CID 23150024
2-chloro-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-fluorobenzamide
CID 49170067
N-[4-(butan-2-ylamino)phenyl]-2-chloro-6-fluorobenzamide
CID 112980490

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-fluoro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)benzamide?
The IUPAC name of 2-chloro-6-fluoro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)benzamide (CID 67359042) is 2-chloro-6-fluoro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)benzamide.
What is the SMILES notation for 2-chloro-6-fluoro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)benzamide?
The canonical SMILES for 2-chloro-6-fluoro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)benzamide is CC1(C)OB(O)c2cc(NC(=O)c3c(F)cccc3Cl)ccc21.
What is the InChIKey of 2-chloro-6-fluoro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)benzamide?
The InChIKey is ITUIVJUSTKTYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BClFNO3/c1-16(2)10-7-6-9(8-11(10)17(22)23-16)20-15(21)14-12(18)4-3-5-13(14)19/h3-8,22H,1-2H3,(H,20,21).
What are the key properties of 2-chloro-6-fluoro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)benzamide?
2-chloro-6-fluoro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)benzamide has a molecular weight of 333.56 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-fluoro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)benzamide is sourced from PubChem (CID 67359042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).