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

C7H7BFNO2 — CID 130120860

IUPAC6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-amine
SMILESNc1cc2c(cc1F)B(O)OC2
InChIInChI=1S/C7H7BFNO2/c9-6-2-5-4(1-7(6)10)3-12-8(5)11/h1-2,11H,3,10H2
InChIKeyDJTPCRBSQZFGHD-UHFFFAOYSA-N
MW166.95 g/mol
LogP-0.37
Rot. Bonds

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

6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-amine (PubChem CID 130120860) has the molecular formula C7H7BFNO2 and a molecular weight of 166.95 g/mol. Its IUPAC name is 6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-amine.

Molecular Properties

Compound Name6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-amine
PubChem CID130120860
Molecular FormulaC7H7BFNO2
Molecular Weight166.95 g/mol
Exact Mass167.06
IUPAC Name6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-amine
SMILESNc1cc2c(cc1F)B(O)OC2
InChIInChI=1S/C7H7BFNO2/c9-6-2-5-4(1-7(6)10)3-12-8(5)11/h1-2,11H,3,10H2
InChIKeyDJTPCRBSQZFGHD-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 6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-amine?
The IUPAC name of 6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-amine (CID 130120860) is 6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-amine.
What is the SMILES notation for 6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-amine?
The canonical SMILES for 6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-amine is Nc1cc2c(cc1F)B(O)OC2.
What is the InChIKey of 6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-amine?
The InChIKey is DJTPCRBSQZFGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BFNO2/c9-6-2-5-4(1-7(6)10)3-12-8(5)11/h1-2,11H,3,10H2.
What are the key properties of 6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-amine?
6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-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 6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-amine is sourced from PubChem (CID 130120860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).