1-hydroxy-5-[4-(trifluoromethyl)phenoxy]-3H-2,1-benzoxaborole

C14H10BF3O3 — CID 44591616

IUPAC1-hydroxy-5-[4-(trifluoromethyl)phenoxy]-3H-2,1-benzoxaborole
SMILESOB1OCc2cc(Oc3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C14H10BF3O3/c16-14(17,18)10-1-3-11(4-2-10)21-12-5-6-13-9(7-12)8-20-15(13)19/h1-7,19H,8H2
InChIKeyFPGNESJQQBAWNP-UHFFFAOYSA-N
MW294.04 g/mol
LogP2.72
Rot. Bonds2

About 1-hydroxy-5-[4-(trifluoromethyl)phenoxy]-3H-2,1-benzoxaborole

1-hydroxy-5-[4-(trifluoromethyl)phenoxy]-3H-2,1-benzoxaborole (PubChem CID 44591616) has the molecular formula C14H10BF3O3 and a molecular weight of 294.04 g/mol. Its IUPAC name is 1-hydroxy-5-[4-(trifluoromethyl)phenoxy]-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name1-hydroxy-5-[4-(trifluoromethyl)phenoxy]-3H-2,1-benzoxaborole
PubChem CID44591616
Molecular FormulaC14H10BF3O3
Molecular Weight294.04 g/mol
Exact Mass294.07
IUPAC Name1-hydroxy-5-[4-(trifluoromethyl)phenoxy]-3H-2,1-benzoxaborole
SMILESOB1OCc2cc(Oc3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C14H10BF3O3/c16-14(17,18)10-1-3-11(4-2-10)21-12-5-6-13-9(7-12)8-20-15(13)19/h1-7,19H,8H2
InChIKeyFPGNESJQQBAWNP-UHFFFAOYSA-N
XLogP2.72
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.04
LogP ≤ 52.72
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 1-hydroxy-5-[4-(trifluoromethyl)phenoxy]-3H-2,1-benzoxaborole?
The IUPAC name of 1-hydroxy-5-[4-(trifluoromethyl)phenoxy]-3H-2,1-benzoxaborole (CID 44591616) is 1-hydroxy-5-[4-(trifluoromethyl)phenoxy]-3H-2,1-benzoxaborole.
What is the SMILES notation for 1-hydroxy-5-[4-(trifluoromethyl)phenoxy]-3H-2,1-benzoxaborole?
The canonical SMILES for 1-hydroxy-5-[4-(trifluoromethyl)phenoxy]-3H-2,1-benzoxaborole is OB1OCc2cc(Oc3ccc(C(F)(F)F)cc3)ccc21.
What is the InChIKey of 1-hydroxy-5-[4-(trifluoromethyl)phenoxy]-3H-2,1-benzoxaborole?
The InChIKey is FPGNESJQQBAWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BF3O3/c16-14(17,18)10-1-3-11(4-2-10)21-12-5-6-13-9(7-12)8-20-15(13)19/h1-7,19H,8H2.
What are the key properties of 1-hydroxy-5-[4-(trifluoromethyl)phenoxy]-3H-2,1-benzoxaborole?
1-hydroxy-5-[4-(trifluoromethyl)phenoxy]-3H-2,1-benzoxaborole has a molecular weight of 294.04 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-5-[4-(trifluoromethyl)phenoxy]-3H-2,1-benzoxaborole is sourced from PubChem (CID 44591616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).