2,3,4,5,6-pentafluoro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)benzamide

C16H11BF5NO3 — CID 87369863

IUPAC2,3,4,5,6-pentafluoro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)benzamide
SMILESCC1(C)OB(O)c2cc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)ccc21
InChIInChI=1S/C16H11BF5NO3/c1-16(2)7-4-3-6(5-8(7)17(25)26-16)23-15(24)9-10(18)12(20)14(22)13(21)11(9)19/h3-5,25H,1-2H3,(H,23,24)
InChIKeyANSBGSHLZKKDQI-UHFFFAOYSA-N
MW371.07 g/mol
LogP2.59
Rot. Bonds2

About 2,3,4,5,6-pentafluoro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)benzamide

2,3,4,5,6-pentafluoro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)benzamide (PubChem CID 87369863) has the molecular formula C16H11BF5NO3 and a molecular weight of 371.07 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)benzamide.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)benzamide
PubChem CID87369863
Molecular FormulaC16H11BF5NO3
Molecular Weight371.07 g/mol
Exact Mass371.08
IUPAC Name2,3,4,5,6-pentafluoro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)benzamide
SMILESCC1(C)OB(O)c2cc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)ccc21
InChIInChI=1S/C16H11BF5NO3/c1-16(2)7-4-3-6(5-8(7)17(25)26-16)23-15(24)9-10(18)12(20)14(22)13(21)11(9)19/h3-5,25H,1-2H3,(H,23,24)
InChIKeyANSBGSHLZKKDQI-UHFFFAOYSA-N
XLogP2.59
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.07
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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-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)acetamide
CID 67359958
N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-3,5-bis(trifluoromethyl)benzamide
CID 87369699
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
N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-4-pyrazol-1-yl-2-(trifluoromethyl)benzamide
CID 154441148
2-chloro-4-(4-ethylpyrazol-1-yl)-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)benzamide
CID 90330409
1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-amine
CID 58373100
6-fluoro-1-hydroxy-3,3,5-trimethyl-2,1-benzoxaborole
CID 86685095
2,3,5,6-tetrafluoro-1-N,4-N-dinaphthalen-2-ylbenzene-1,4-dicarboxamide
CID 5018859
2,3,5,6-tetrafluoro-1-N,4-N-bis(3-fluorophenyl)benzene-1,4-dicarboxamide
CID 3094065

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)benzamide?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)benzamide (CID 87369863) is 2,3,4,5,6-pentafluoro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)benzamide.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)benzamide?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)benzamide is CC1(C)OB(O)c2cc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)ccc21.
What is the InChIKey of 2,3,4,5,6-pentafluoro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)benzamide?
The InChIKey is ANSBGSHLZKKDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BF5NO3/c1-16(2)7-4-3-6(5-8(7)17(25)26-16)23-15(24)9-10(18)12(20)14(22)13(21)11(9)19/h3-5,25H,1-2H3,(H,23,24).
What are the key properties of 2,3,4,5,6-pentafluoro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)benzamide?
2,3,4,5,6-pentafluoro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)benzamide has a molecular weight of 371.07 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluoro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)benzamide is sourced from PubChem (CID 87369863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).