5-fluoro-3,3-bis(4-fluorophenyl)-1-hydroxy-2,1-benzoxaborole

C19H12BF3O2 — CID 139035950

IUPAC5-fluoro-3,3-bis(4-fluorophenyl)-1-hydroxy-2,1-benzoxaborole
SMILESOB1OC(c2ccc(F)cc2)(c2ccc(F)cc2)c2cc(F)ccc21
InChIInChI=1S/C19H12BF3O2/c21-14-5-1-12(2-6-14)19(13-3-7-15(22)8-4-13)17-11-16(23)9-10-18(17)20(24)25-19/h1-11,24H
InChIKeyGYMSYJIUICZFDE-UHFFFAOYSA-N
MW340.11 g/mol
LogP3.11
Rot. Bonds2

About 5-fluoro-3,3-bis(4-fluorophenyl)-1-hydroxy-2,1-benzoxaborole

5-fluoro-3,3-bis(4-fluorophenyl)-1-hydroxy-2,1-benzoxaborole (PubChem CID 139035950) has the molecular formula C19H12BF3O2 and a molecular weight of 340.11 g/mol. Its IUPAC name is 5-fluoro-3,3-bis(4-fluorophenyl)-1-hydroxy-2,1-benzoxaborole.

Molecular Properties

Compound Name5-fluoro-3,3-bis(4-fluorophenyl)-1-hydroxy-2,1-benzoxaborole
PubChem CID139035950
Molecular FormulaC19H12BF3O2
Molecular Weight340.11 g/mol
Exact Mass340.09
IUPAC Name5-fluoro-3,3-bis(4-fluorophenyl)-1-hydroxy-2,1-benzoxaborole
SMILESOB1OC(c2ccc(F)cc2)(c2ccc(F)cc2)c2cc(F)ccc21
InChIInChI=1S/C19H12BF3O2/c21-14-5-1-12(2-6-14)19(13-3-7-15(22)8-4-13)17-11-16(23)9-10-18(17)20(24)25-19/h1-11,24H
InChIKeyGYMSYJIUICZFDE-UHFFFAOYSA-N
XLogP3.11
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.11
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-fluoro-3,3-bis(4-fluorophenyl)-1-hydroxy-2,1-benzoxaborole?
The IUPAC name of 5-fluoro-3,3-bis(4-fluorophenyl)-1-hydroxy-2,1-benzoxaborole (CID 139035950) is 5-fluoro-3,3-bis(4-fluorophenyl)-1-hydroxy-2,1-benzoxaborole.
What is the SMILES notation for 5-fluoro-3,3-bis(4-fluorophenyl)-1-hydroxy-2,1-benzoxaborole?
The canonical SMILES for 5-fluoro-3,3-bis(4-fluorophenyl)-1-hydroxy-2,1-benzoxaborole is OB1OC(c2ccc(F)cc2)(c2ccc(F)cc2)c2cc(F)ccc21.
What is the InChIKey of 5-fluoro-3,3-bis(4-fluorophenyl)-1-hydroxy-2,1-benzoxaborole?
The InChIKey is GYMSYJIUICZFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BF3O2/c21-14-5-1-12(2-6-14)19(13-3-7-15(22)8-4-13)17-11-16(23)9-10-18(17)20(24)25-19/h1-11,24H.
What are the key properties of 5-fluoro-3,3-bis(4-fluorophenyl)-1-hydroxy-2,1-benzoxaborole?
5-fluoro-3,3-bis(4-fluorophenyl)-1-hydroxy-2,1-benzoxaborole has a molecular weight of 340.11 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3,3-bis(4-fluorophenyl)-1-hydroxy-2,1-benzoxaborole is sourced from PubChem (CID 139035950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).