2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(trifluoromethyl)quinoline

C17H11BF3NO3 — CID 164624366

IUPAC2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(trifluoromethyl)quinoline
SMILESOB1OCc2cc(Oc3ccc4cc(C(F)(F)F)ccc4n3)ccc21
InChIInChI=1S/C17H11BF3NO3/c19-17(20,21)12-2-5-15-10(7-12)1-6-16(22-15)25-13-3-4-14-11(8-13)9-24-18(14)23/h1-8,23H,9H2
InChIKeyKGZSJRMZCOFGIJ-UHFFFAOYSA-N
MW345.09 g/mol
LogP3.26
Rot. Bonds2

About 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(trifluoromethyl)quinoline

2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(trifluoromethyl)quinoline (PubChem CID 164624366) has the molecular formula C17H11BF3NO3 and a molecular weight of 345.09 g/mol. Its IUPAC name is 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(trifluoromethyl)quinoline
PubChem CID164624366
Molecular FormulaC17H11BF3NO3
Molecular Weight345.09 g/mol
Exact Mass345.08
IUPAC Name2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(trifluoromethyl)quinoline
SMILESOB1OCc2cc(Oc3ccc4cc(C(F)(F)F)ccc4n3)ccc21
InChIInChI=1S/C17H11BF3NO3/c19-17(20,21)12-2-5-15-10(7-12)1-6-16(22-15)25-13-3-4-14-11(8-13)9-24-18(14)23/h1-8,23H,9H2
InChIKeyKGZSJRMZCOFGIJ-UHFFFAOYSA-N
XLogP3.26
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.09
LogP ≤ 53.26
H-Bond Donors ≤ 51
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 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(trifluoromethyl)quinoline?
The IUPAC name of 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(trifluoromethyl)quinoline (CID 164624366) is 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(trifluoromethyl)quinoline.
What is the SMILES notation for 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(trifluoromethyl)quinoline?
The canonical SMILES for 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(trifluoromethyl)quinoline is OB1OCc2cc(Oc3ccc4cc(C(F)(F)F)ccc4n3)ccc21.
What is the InChIKey of 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(trifluoromethyl)quinoline?
The InChIKey is KGZSJRMZCOFGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BF3NO3/c19-17(20,21)12-2-5-15-10(7-12)1-6-16(22-15)25-13-3-4-14-11(8-13)9-24-18(14)23/h1-8,23H,9H2.
What are the key properties of 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(trifluoromethyl)quinoline?
2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(trifluoromethyl)quinoline has a molecular weight of 345.09 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(trifluoromethyl)quinoline is sourced from PubChem (CID 164624366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).