N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-(trifluoromethyl)benzamide

C15H11BF3NO3 — CID 46193904

IUPACN-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc2c(c1)B(O)OC2)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H11BF3NO3/c17-15(18,19)11-4-1-9(2-5-11)14(21)20-12-6-3-10-8-23-16(22)13(10)7-12/h1-7,22H,8H2,(H,20,21)
InChIKeyDIYHHCDBZALXPB-UHFFFAOYSA-N
MW321.06 g/mol
LogP2.18
Rot. Bonds2

About N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-(trifluoromethyl)benzamide

N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-(trifluoromethyl)benzamide (PubChem CID 46193904) has the molecular formula C15H11BF3NO3 and a molecular weight of 321.06 g/mol. Its IUPAC name is N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-(trifluoromethyl)benzamide
PubChem CID46193904
Molecular FormulaC15H11BF3NO3
Molecular Weight321.06 g/mol
Exact Mass321.08
IUPAC NameN-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc2c(c1)B(O)OC2)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H11BF3NO3/c17-15(18,19)11-4-1-9(2-5-11)14(21)20-12-6-3-10-8-23-16(22)13(10)7-12/h1-7,22H,8H2,(H,20,21)
InChIKeyDIYHHCDBZALXPB-UHFFFAOYSA-N
XLogP2.18
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.06
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-3H-2,1-benzoxaborol-6-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-(trifluoromethyl)benzamide (CID 46193904) is N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-(trifluoromethyl)benzamide is O=C(Nc1ccc2c(c1)B(O)OC2)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is DIYHHCDBZALXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BF3NO3/c17-15(18,19)11-4-1-9(2-5-11)14(21)20-12-6-3-10-8-23-16(22)13(10)7-12/h1-7,22H,8H2,(H,20,21).
What are the key properties of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-(trifluoromethyl)benzamide?
N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 321.06 g/mol, XLogP of 2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 46193904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).