[2-[[di(propan-2-yl)amino]methyl]-5-fluorophenyl]boronic acid

C13H21BFNO2 — CID 53216526

IUPAC[2-[[di(propan-2-yl)amino]methyl]-5-fluorophenyl]boronic acid
SMILESCC(C)N(Cc1ccc(F)cc1B(O)O)C(C)C
InChIInChI=1S/C13H21BFNO2/c1-9(2)16(10(3)4)8-11-5-6-12(15)7-13(11)14(17)18/h5-7,9-10,17-18H,8H2,1-4H3
InChIKeyLJPSUMCMXGDHJI-UHFFFAOYSA-N
MW253.13 g/mol
LogP1.12
Rot. Bonds5

About [2-[[di(propan-2-yl)amino]methyl]-5-fluorophenyl]boronic acid

[2-[[di(propan-2-yl)amino]methyl]-5-fluorophenyl]boronic acid (PubChem CID 53216526) has the molecular formula C13H21BFNO2 and a molecular weight of 253.13 g/mol. Its IUPAC name is [2-[[di(propan-2-yl)amino]methyl]-5-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[2-[[di(propan-2-yl)amino]methyl]-5-fluorophenyl]boronic acid
PubChem CID53216526
Molecular FormulaC13H21BFNO2
Molecular Weight253.13 g/mol
Exact Mass253.16
IUPAC Name[2-[[di(propan-2-yl)amino]methyl]-5-fluorophenyl]boronic acid
SMILESCC(C)N(Cc1ccc(F)cc1B(O)O)C(C)C
InChIInChI=1S/C13H21BFNO2/c1-9(2)16(10(3)4)8-11-5-6-12(15)7-13(11)14(17)18/h5-7,9-10,17-18H,8H2,1-4H3
InChIKeyLJPSUMCMXGDHJI-UHFFFAOYSA-N
XLogP1.12
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.13
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[di(propan-2-yl)amino]methyl]-5-fluorophenyl]boronic acid?
The IUPAC name of [2-[[di(propan-2-yl)amino]methyl]-5-fluorophenyl]boronic acid (CID 53216526) is [2-[[di(propan-2-yl)amino]methyl]-5-fluorophenyl]boronic acid.
What is the SMILES notation for [2-[[di(propan-2-yl)amino]methyl]-5-fluorophenyl]boronic acid?
The canonical SMILES for [2-[[di(propan-2-yl)amino]methyl]-5-fluorophenyl]boronic acid is CC(C)N(Cc1ccc(F)cc1B(O)O)C(C)C.
What is the InChIKey of [2-[[di(propan-2-yl)amino]methyl]-5-fluorophenyl]boronic acid?
The InChIKey is LJPSUMCMXGDHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BFNO2/c1-9(2)16(10(3)4)8-11-5-6-12(15)7-13(11)14(17)18/h5-7,9-10,17-18H,8H2,1-4H3.
What are the key properties of [2-[[di(propan-2-yl)amino]methyl]-5-fluorophenyl]boronic acid?
[2-[[di(propan-2-yl)amino]methyl]-5-fluorophenyl]boronic acid has a molecular weight of 253.13 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[di(propan-2-yl)amino]methyl]-5-fluorophenyl]boronic acid is sourced from PubChem (CID 53216526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).