1-[[3-(aminomethyl)-4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-2-ol

C11H15BFNO4 — CID 145137460

IUPAC1-[[3-(aminomethyl)-4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-2-ol
SMILESCC(O)COc1ccc(F)c2c1B(O)OC2CN
InChIInChI=1S/C11H15BFNO4/c1-6(15)5-17-8-3-2-7(13)10-9(4-14)18-12(16)11(8)10/h2-3,6,9,15-16H,4-5,14H2,1H3
InChIKeyUSABDHUUHIGTJD-UHFFFAOYSA-N
MW255.05 g/mol
LogP-0.70
Rot. Bonds4

About 1-[[3-(aminomethyl)-4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-2-ol

1-[[3-(aminomethyl)-4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-2-ol (PubChem CID 145137460) has the molecular formula C11H15BFNO4 and a molecular weight of 255.05 g/mol. Its IUPAC name is 1-[[3-(aminomethyl)-4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-2-ol.

Molecular Properties

Compound Name1-[[3-(aminomethyl)-4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-2-ol
PubChem CID145137460
Molecular FormulaC11H15BFNO4
Molecular Weight255.05 g/mol
Exact Mass255.11
IUPAC Name1-[[3-(aminomethyl)-4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-2-ol
SMILESCC(O)COc1ccc(F)c2c1B(O)OC2CN
InChIInChI=1S/C11H15BFNO4/c1-6(15)5-17-8-3-2-7(13)10-9(4-14)18-12(16)11(8)10/h2-3,6,9,15-16H,4-5,14H2,1H3
InChIKeyUSABDHUUHIGTJD-UHFFFAOYSA-N
XLogP-0.70
TPSA84.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.05
LogP ≤ 5-0.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[3-(aminomethyl)-4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-2-ol?
The IUPAC name of 1-[[3-(aminomethyl)-4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-2-ol (CID 145137460) is 1-[[3-(aminomethyl)-4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-2-ol.
What is the SMILES notation for 1-[[3-(aminomethyl)-4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-2-ol?
The canonical SMILES for 1-[[3-(aminomethyl)-4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-2-ol is CC(O)COc1ccc(F)c2c1B(O)OC2CN.
What is the InChIKey of 1-[[3-(aminomethyl)-4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-2-ol?
The InChIKey is USABDHUUHIGTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BFNO4/c1-6(15)5-17-8-3-2-7(13)10-9(4-14)18-12(16)11(8)10/h2-3,6,9,15-16H,4-5,14H2,1H3.
What are the key properties of 1-[[3-(aminomethyl)-4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-2-ol?
1-[[3-(aminomethyl)-4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-2-ol has a molecular weight of 255.05 g/mol, XLogP of -0.70, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(aminomethyl)-4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-2-ol is sourced from PubChem (CID 145137460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).