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

C17H15BF3NO4 — CID 67359079

IUPACN-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-2-(trifluoromethoxy)benzamide
SMILESCC1(C)OB(O)c2cc(NC(=O)c3ccccc3OC(F)(F)F)ccc21
InChIInChI=1S/C17H15BF3NO4/c1-16(2)12-8-7-10(9-13(12)18(24)26-16)22-15(23)11-5-3-4-6-14(11)25-17(19,20)21/h3-9,24H,1-2H3,(H,22,23)
InChIKeyQIQZKJSXFCBZGR-UHFFFAOYSA-N
MW365.12 g/mol
LogP2.79
Rot. Bonds3

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

N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-2-(trifluoromethoxy)benzamide (PubChem CID 67359079) has the molecular formula C17H15BF3NO4 and a molecular weight of 365.12 g/mol. Its IUPAC name is N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-2-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-2-(trifluoromethoxy)benzamide
PubChem CID67359079
Molecular FormulaC17H15BF3NO4
Molecular Weight365.12 g/mol
Exact Mass365.10
IUPAC NameN-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-2-(trifluoromethoxy)benzamide
SMILESCC1(C)OB(O)c2cc(NC(=O)c3ccccc3OC(F)(F)F)ccc21
InChIInChI=1S/C17H15BF3NO4/c1-16(2)12-8-7-10(9-13(12)18(24)26-16)22-15(23)11-5-3-4-6-14(11)25-17(19,20)21/h3-9,24H,1-2H3,(H,22,23)
InChIKeyQIQZKJSXFCBZGR-UHFFFAOYSA-N
XLogP2.79
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.12
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-2-(trifluoromethoxy)benzamide?
The IUPAC name of N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-2-(trifluoromethoxy)benzamide (CID 67359079) is N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-2-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-2-(trifluoromethoxy)benzamide?
The canonical SMILES for N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-2-(trifluoromethoxy)benzamide is CC1(C)OB(O)c2cc(NC(=O)c3ccccc3OC(F)(F)F)ccc21.
What is the InChIKey of N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-2-(trifluoromethoxy)benzamide?
The InChIKey is QIQZKJSXFCBZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BF3NO4/c1-16(2)12-8-7-10(9-13(12)18(24)26-16)22-15(23)11-5-3-4-6-14(11)25-17(19,20)21/h3-9,24H,1-2H3,(H,22,23).
What are the key properties of N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-2-(trifluoromethoxy)benzamide?
N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-2-(trifluoromethoxy)benzamide has a molecular weight of 365.12 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-2-(trifluoromethoxy)benzamide is sourced from PubChem (CID 67359079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).