1-hydroxy-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3H-2,1-benzoxaborole

C16H12BF3O2 — CID 154632415

IUPAC1-hydroxy-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3H-2,1-benzoxaborole
SMILESOB1OCc2cc(/C=C/c3cccc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C16H12BF3O2/c18-16(19,20)14-3-1-2-11(9-14)4-5-12-6-7-15-13(8-12)10-22-17(15)21/h1-9,21H,10H2/b5-4+
InChIKeyXMFLBYSABFXQJE-SNAWJCMRSA-N
MW304.08 g/mol
LogP3.09
Rot. Bonds2

About 1-hydroxy-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3H-2,1-benzoxaborole

1-hydroxy-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3H-2,1-benzoxaborole (PubChem CID 154632415) has the molecular formula C16H12BF3O2 and a molecular weight of 304.08 g/mol. Its IUPAC name is 1-hydroxy-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name1-hydroxy-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3H-2,1-benzoxaborole
PubChem CID154632415
Molecular FormulaC16H12BF3O2
Molecular Weight304.08 g/mol
Exact Mass304.09
IUPAC Name1-hydroxy-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3H-2,1-benzoxaborole
SMILESOB1OCc2cc(/C=C/c3cccc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C16H12BF3O2/c18-16(19,20)14-3-1-2-11(9-14)4-5-12-6-7-15-13(8-12)10-22-17(15)21/h1-9,21H,10H2/b5-4+
InChIKeyXMFLBYSABFXQJE-SNAWJCMRSA-N
XLogP3.09
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.08
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3H-2,1-benzoxaborole?
The IUPAC name of 1-hydroxy-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3H-2,1-benzoxaborole (CID 154632415) is 1-hydroxy-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3H-2,1-benzoxaborole.
What is the SMILES notation for 1-hydroxy-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3H-2,1-benzoxaborole?
The canonical SMILES for 1-hydroxy-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3H-2,1-benzoxaborole is OB1OCc2cc(/C=C/c3cccc(C(F)(F)F)c3)ccc21.
What is the InChIKey of 1-hydroxy-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3H-2,1-benzoxaborole?
The InChIKey is XMFLBYSABFXQJE-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H12BF3O2/c18-16(19,20)14-3-1-2-11(9-14)4-5-12-6-7-15-13(8-12)10-22-17(15)21/h1-9,21H,10H2/b5-4+.
What are the key properties of 1-hydroxy-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3H-2,1-benzoxaborole?
1-hydroxy-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3H-2,1-benzoxaborole has a molecular weight of 304.08 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3H-2,1-benzoxaborole is sourced from PubChem (CID 154632415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).