[3-fluoro-4-[(1R)-1-[[hydroxy(methyl)boranyl]amino]ethyl]phenyl]boronic acid

C9H14B2FNO3 — CID 59458295

IUPAC[3-fluoro-4-[(1R)-1-[[hydroxy(methyl)boranyl]amino]ethyl]phenyl]boronic acid
SMILESCB(O)N[C@H](C)c1ccc(B(O)O)cc1F
InChIInChI=1S/C9H14B2FNO3/c1-6(13-10(2)14)8-4-3-7(11(15)16)5-9(8)12/h3-6,13-16H,1-2H3/t6-/m1/s1
InChIKeyRJCBHQSFDFLJKO-ZCFIWIBFSA-N
MW224.84 g/mol
LogP-0.73
Rot. Bonds4

About [3-fluoro-4-[(1R)-1-[[hydroxy(methyl)boranyl]amino]ethyl]phenyl]boronic acid

[3-fluoro-4-[(1R)-1-[[hydroxy(methyl)boranyl]amino]ethyl]phenyl]boronic acid (PubChem CID 59458295) has the molecular formula C9H14B2FNO3 and a molecular weight of 224.84 g/mol. Its IUPAC name is [3-fluoro-4-[(1R)-1-[[hydroxy(methyl)boranyl]amino]ethyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-fluoro-4-[(1R)-1-[[hydroxy(methyl)boranyl]amino]ethyl]phenyl]boronic acid
PubChem CID59458295
Molecular FormulaC9H14B2FNO3
Molecular Weight224.84 g/mol
Exact Mass225.11
IUPAC Name[3-fluoro-4-[(1R)-1-[[hydroxy(methyl)boranyl]amino]ethyl]phenyl]boronic acid
SMILESCB(O)N[C@H](C)c1ccc(B(O)O)cc1F
InChIInChI=1S/C9H14B2FNO3/c1-6(13-10(2)14)8-4-3-7(11(15)16)5-9(8)12/h3-6,13-16H,1-2H3/t6-/m1/s1
InChIKeyRJCBHQSFDFLJKO-ZCFIWIBFSA-N
XLogP-0.73
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.84
LogP ≤ 5-0.73
H-Bond Donors ≤ 54
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 [3-fluoro-4-[(1R)-1-[[hydroxy(methyl)boranyl]amino]ethyl]phenyl]boronic acid?
The IUPAC name of [3-fluoro-4-[(1R)-1-[[hydroxy(methyl)boranyl]amino]ethyl]phenyl]boronic acid (CID 59458295) is [3-fluoro-4-[(1R)-1-[[hydroxy(methyl)boranyl]amino]ethyl]phenyl]boronic acid.
What is the SMILES notation for [3-fluoro-4-[(1R)-1-[[hydroxy(methyl)boranyl]amino]ethyl]phenyl]boronic acid?
The canonical SMILES for [3-fluoro-4-[(1R)-1-[[hydroxy(methyl)boranyl]amino]ethyl]phenyl]boronic acid is CB(O)N[C@H](C)c1ccc(B(O)O)cc1F.
What is the InChIKey of [3-fluoro-4-[(1R)-1-[[hydroxy(methyl)boranyl]amino]ethyl]phenyl]boronic acid?
The InChIKey is RJCBHQSFDFLJKO-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H14B2FNO3/c1-6(13-10(2)14)8-4-3-7(11(15)16)5-9(8)12/h3-6,13-16H,1-2H3/t6-/m1/s1.
What are the key properties of [3-fluoro-4-[(1R)-1-[[hydroxy(methyl)boranyl]amino]ethyl]phenyl]boronic acid?
[3-fluoro-4-[(1R)-1-[[hydroxy(methyl)boranyl]amino]ethyl]phenyl]boronic acid has a molecular weight of 224.84 g/mol, XLogP of -0.73, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[(1R)-1-[[hydroxy(methyl)boranyl]amino]ethyl]phenyl]boronic acid is sourced from PubChem (CID 59458295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).