3-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-(trifluoromethyl)pyridine

C13H8BClF3NO2 — CID 140829444

IUPAC3-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-(trifluoromethyl)pyridine
SMILESOB1OCc2cc(Cl)c(-c3cnccc3C(F)(F)F)cc21
InChIInChI=1S/C13H8BClF3NO2/c15-12-3-7-6-21-14(20)11(7)4-8(12)9-5-19-2-1-10(9)13(16,17)18/h1-5,20H,6H2
InChIKeyWMDUSDBMCHJDNB-UHFFFAOYSA-N
MW313.47 g/mol
LogP2.64
Rot. Bonds1

About 3-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-(trifluoromethyl)pyridine

3-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-(trifluoromethyl)pyridine (PubChem CID 140829444) has the molecular formula C13H8BClF3NO2 and a molecular weight of 313.47 g/mol. Its IUPAC name is 3-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-(trifluoromethyl)pyridine
PubChem CID140829444
Molecular FormulaC13H8BClF3NO2
Molecular Weight313.47 g/mol
Exact Mass313.03
IUPAC Name3-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-(trifluoromethyl)pyridine
SMILESOB1OCc2cc(Cl)c(-c3cnccc3C(F)(F)F)cc21
InChIInChI=1S/C13H8BClF3NO2/c15-12-3-7-6-21-14(20)11(7)4-8(12)9-5-19-2-1-10(9)13(16,17)18/h1-5,20H,6H2
InChIKeyWMDUSDBMCHJDNB-UHFFFAOYSA-N
XLogP2.64
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 52.64
H-Bond Donors ≤ 51
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 3-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-(trifluoromethyl)pyridine?
The IUPAC name of 3-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-(trifluoromethyl)pyridine (CID 140829444) is 3-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-(trifluoromethyl)pyridine?
The canonical SMILES for 3-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-(trifluoromethyl)pyridine is OB1OCc2cc(Cl)c(-c3cnccc3C(F)(F)F)cc21.
What is the InChIKey of 3-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-(trifluoromethyl)pyridine?
The InChIKey is WMDUSDBMCHJDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BClF3NO2/c15-12-3-7-6-21-14(20)11(7)4-8(12)9-5-19-2-1-10(9)13(16,17)18/h1-5,20H,6H2.
What are the key properties of 3-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-(trifluoromethyl)pyridine?
3-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-(trifluoromethyl)pyridine has a molecular weight of 313.47 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-(trifluoromethyl)pyridine is sourced from PubChem (CID 140829444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).