6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2,2,2-trifluoroethoxy)pyridine-3-carbonitrile

C15H10BF3N2O4 — CID 67439865

IUPAC6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2,2,2-trifluoroethoxy)pyridine-3-carbonitrile
SMILESN#Cc1ccc(Oc2ccc3c(c2)COB3O)nc1OCC(F)(F)F
InChIInChI=1S/C15H10BF3N2O4/c17-15(18,19)8-23-14-9(6-20)1-4-13(21-14)25-11-2-3-12-10(5-11)7-24-16(12)22/h1-5,22H,7-8H2
InChIKeyQANZNIFBQSSYSJ-UHFFFAOYSA-N
MW350.06 g/mol
LogP1.90
Rot. Bonds4

About 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2,2,2-trifluoroethoxy)pyridine-3-carbonitrile

6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2,2,2-trifluoroethoxy)pyridine-3-carbonitrile (PubChem CID 67439865) has the molecular formula C15H10BF3N2O4 and a molecular weight of 350.06 g/mol. Its IUPAC name is 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2,2,2-trifluoroethoxy)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2,2,2-trifluoroethoxy)pyridine-3-carbonitrile
PubChem CID67439865
Molecular FormulaC15H10BF3N2O4
Molecular Weight350.06 g/mol
Exact Mass350.07
IUPAC Name6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2,2,2-trifluoroethoxy)pyridine-3-carbonitrile
SMILESN#Cc1ccc(Oc2ccc3c(c2)COB3O)nc1OCC(F)(F)F
InChIInChI=1S/C15H10BF3N2O4/c17-15(18,19)8-23-14-9(6-20)1-4-13(21-14)25-11-2-3-12-10(5-11)7-24-16(12)22/h1-5,22H,7-8H2
InChIKeyQANZNIFBQSSYSJ-UHFFFAOYSA-N
XLogP1.90
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.06
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2,2,2-trifluoroethoxy)pyridine-3-carbonitrile?
The IUPAC name of 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2,2,2-trifluoroethoxy)pyridine-3-carbonitrile (CID 67439865) is 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2,2,2-trifluoroethoxy)pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2,2,2-trifluoroethoxy)pyridine-3-carbonitrile?
The canonical SMILES for 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2,2,2-trifluoroethoxy)pyridine-3-carbonitrile is N#Cc1ccc(Oc2ccc3c(c2)COB3O)nc1OCC(F)(F)F.
What is the InChIKey of 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2,2,2-trifluoroethoxy)pyridine-3-carbonitrile?
The InChIKey is QANZNIFBQSSYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BF3N2O4/c17-15(18,19)8-23-14-9(6-20)1-4-13(21-14)25-11-2-3-12-10(5-11)7-24-16(12)22/h1-5,22H,7-8H2.
What are the key properties of 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2,2,2-trifluoroethoxy)pyridine-3-carbonitrile?
6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2,2,2-trifluoroethoxy)pyridine-3-carbonitrile has a molecular weight of 350.06 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2,2,2-trifluoroethoxy)pyridine-3-carbonitrile is sourced from PubChem (CID 67439865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).