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

C7H7BFNO2 — CID 175710648

IUPAC3-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-amine
SMILESNc1ccc2c(c1)B(O)OC2F
InChIInChI=1S/C7H7BFNO2/c9-7-5-2-1-4(10)3-6(5)8(11)12-7/h1-3,7,11H,10H2
InChIKeyJXEMJETZHBUSAK-UHFFFAOYSA-N
MW166.95 g/mol
LogP-0.05
Rot. Bonds

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

3-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-amine (PubChem CID 175710648) has the molecular formula C7H7BFNO2 and a molecular weight of 166.95 g/mol. Its IUPAC name is 3-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-amine.

Molecular Properties

Compound Name3-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-amine
PubChem CID175710648
Molecular FormulaC7H7BFNO2
Molecular Weight166.95 g/mol
Exact Mass167.06
IUPAC Name3-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-amine
SMILESNc1ccc2c(c1)B(O)OC2F
InChIInChI=1S/C7H7BFNO2/c9-7-5-2-1-4(10)3-6(5)8(11)12-7/h1-3,7,11H,10H2
InChIKeyJXEMJETZHBUSAK-UHFFFAOYSA-N
XLogP-0.05
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 ≤ 5-0.05
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 3-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-amine?
The IUPAC name of 3-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-amine (CID 175710648) is 3-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-amine.
What is the SMILES notation for 3-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-amine?
The canonical SMILES for 3-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-amine is Nc1ccc2c(c1)B(O)OC2F.
What is the InChIKey of 3-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-amine?
The InChIKey is JXEMJETZHBUSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BFNO2/c9-7-5-2-1-4(10)3-6(5)8(11)12-7/h1-3,7,11H,10H2.
What are the key properties of 3-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-amine?
3-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-amine has a molecular weight of 166.95 g/mol, XLogP of -0.05, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-amine is sourced from PubChem (CID 175710648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).