1-[3-fluoro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]ethanamine

C15H15BFNO3 — CID 90646682

IUPAC1-[3-fluoro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]ethanamine
SMILESCC(N)c1ccc(Oc2ccc3c(c2)B(O)OC3)c(F)c1
InChIInChI=1S/C15H15BFNO3/c1-9(18)10-3-5-15(14(17)6-10)21-12-4-2-11-8-20-16(19)13(11)7-12/h2-7,9,19H,8,18H2,1H3
InChIKeyAKFFDQJZYBSJJA-UHFFFAOYSA-N
MW287.10 g/mol
LogP1.86
Rot. Bonds3

About 1-[3-fluoro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]ethanamine

1-[3-fluoro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]ethanamine (PubChem CID 90646682) has the molecular formula C15H15BFNO3 and a molecular weight of 287.10 g/mol. Its IUPAC name is 1-[3-fluoro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]ethanamine.

Molecular Properties

Compound Name1-[3-fluoro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]ethanamine
PubChem CID90646682
Molecular FormulaC15H15BFNO3
Molecular Weight287.10 g/mol
Exact Mass287.11
IUPAC Name1-[3-fluoro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]ethanamine
SMILESCC(N)c1ccc(Oc2ccc3c(c2)B(O)OC3)c(F)c1
InChIInChI=1S/C15H15BFNO3/c1-9(18)10-3-5-15(14(17)6-10)21-12-4-2-11-8-20-16(19)13(11)7-12/h2-7,9,19H,8,18H2,1H3
InChIKeyAKFFDQJZYBSJJA-UHFFFAOYSA-N
XLogP1.86
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.10
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-fluoro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]ethanamine?
The IUPAC name of 1-[3-fluoro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]ethanamine (CID 90646682) is 1-[3-fluoro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]ethanamine.
What is the SMILES notation for 1-[3-fluoro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]ethanamine?
The canonical SMILES for 1-[3-fluoro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]ethanamine is CC(N)c1ccc(Oc2ccc3c(c2)B(O)OC3)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]ethanamine?
The InChIKey is AKFFDQJZYBSJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BFNO3/c1-9(18)10-3-5-15(14(17)6-10)21-12-4-2-11-8-20-16(19)13(11)7-12/h2-7,9,19H,8,18H2,1H3.
What are the key properties of 1-[3-fluoro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]ethanamine?
1-[3-fluoro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]ethanamine has a molecular weight of 287.10 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]ethanamine is sourced from PubChem (CID 90646682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).