2-[4-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]ethanamine

C15H15BFNO — CID 59024680

IUPAC2-[4-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]ethanamine
SMILESNCCc1ccc(B2OCc3cc(F)ccc32)cc1
InChIInChI=1S/C15H15BFNO/c17-14-5-6-15-12(9-14)10-19-16(15)13-3-1-11(2-4-13)7-8-18/h1-6,9H,7-8,10,18H2
InChIKeyIMKDJFHXGBWXTD-UHFFFAOYSA-N
MW255.10 g/mol
LogP0.96
Rot. Bonds3

About 2-[4-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]ethanamine

2-[4-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]ethanamine (PubChem CID 59024680) has the molecular formula C15H15BFNO and a molecular weight of 255.10 g/mol. Its IUPAC name is 2-[4-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]ethanamine.

Molecular Properties

Compound Name2-[4-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]ethanamine
PubChem CID59024680
Molecular FormulaC15H15BFNO
Molecular Weight255.10 g/mol
Exact Mass255.12
IUPAC Name2-[4-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]ethanamine
SMILESNCCc1ccc(B2OCc3cc(F)ccc32)cc1
InChIInChI=1S/C15H15BFNO/c17-14-5-6-15-12(9-14)10-19-16(15)13-3-1-11(2-4-13)7-8-18/h1-6,9H,7-8,10,18H2
InChIKeyIMKDJFHXGBWXTD-UHFFFAOYSA-N
XLogP0.96
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.10
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-[4-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]ethanamine?
The IUPAC name of 2-[4-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]ethanamine (CID 59024680) is 2-[4-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]ethanamine.
What is the SMILES notation for 2-[4-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]ethanamine?
The canonical SMILES for 2-[4-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]ethanamine is NCCc1ccc(B2OCc3cc(F)ccc32)cc1.
What is the InChIKey of 2-[4-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]ethanamine?
The InChIKey is IMKDJFHXGBWXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BFNO/c17-14-5-6-15-12(9-14)10-19-16(15)13-3-1-11(2-4-13)7-8-18/h1-6,9H,7-8,10,18H2.
What are the key properties of 2-[4-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]ethanamine?
2-[4-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]ethanamine has a molecular weight of 255.10 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]ethanamine is sourced from PubChem (CID 59024680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).