5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-amine

C7H7BFNO2 — CID 24901388

IUPAC5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-amine
SMILESNc1cc2c(cc1F)COB2O
InChIInChI=1S/C7H7BFNO2/c9-6-1-4-3-12-8(11)5(4)2-7(6)10/h1-2,11H,3,10H2
InChIKeyOTNUPHBMWRIGJT-UHFFFAOYSA-N
MW166.95 g/mol
LogP-0.37
Rot. Bonds

About 5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-amine

5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-amine (PubChem CID 24901388) has the molecular formula C7H7BFNO2 and a molecular weight of 166.95 g/mol. Its IUPAC name is 5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-amine.

Molecular Properties

Compound Name5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-amine
PubChem CID24901388
Molecular FormulaC7H7BFNO2
Molecular Weight166.95 g/mol
Exact Mass167.06
IUPAC Name5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-amine
SMILESNc1cc2c(cc1F)COB2O
InChIInChI=1S/C7H7BFNO2/c9-6-1-4-3-12-8(11)5(4)2-7(6)10/h1-2,11H,3,10H2
InChIKeyOTNUPHBMWRIGJT-UHFFFAOYSA-N
XLogP-0.37
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.95
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-amine?
The IUPAC name of 5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-amine (CID 24901388) is 5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-amine.
What is the SMILES notation for 5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-amine?
The canonical SMILES for 5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-amine is Nc1cc2c(cc1F)COB2O.
What is the InChIKey of 5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-amine?
The InChIKey is OTNUPHBMWRIGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BFNO2/c9-6-1-4-3-12-8(11)5(4)2-7(6)10/h1-2,11H,3,10H2.
What are the key properties of 5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-amine?
5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-amine has a molecular weight of 166.95 g/mol, XLogP of -0.37, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-amine is sourced from PubChem (CID 24901388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).