[4-[3-(dimethylamino)propoxy]-2-fluorophenyl]boronic acid

C11H17BFNO3 — CID 114525791

IUPAC[4-[3-(dimethylamino)propoxy]-2-fluorophenyl]boronic acid
SMILESCN(C)CCCOc1ccc(B(O)O)c(F)c1
InChIInChI=1S/C11H17BFNO3/c1-14(2)6-3-7-17-9-4-5-10(12(15)16)11(13)8-9/h4-5,8,15-16H,3,6-7H2,1-2H3
InChIKeyWNWPJFLZOJMKIM-UHFFFAOYSA-N
MW241.07 g/mol
LogP-0.16
Rot. Bonds6

About [4-[3-(dimethylamino)propoxy]-2-fluorophenyl]boronic acid

[4-[3-(dimethylamino)propoxy]-2-fluorophenyl]boronic acid (PubChem CID 114525791) has the molecular formula C11H17BFNO3 and a molecular weight of 241.07 g/mol. Its IUPAC name is [4-[3-(dimethylamino)propoxy]-2-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[4-[3-(dimethylamino)propoxy]-2-fluorophenyl]boronic acid
PubChem CID114525791
Molecular FormulaC11H17BFNO3
Molecular Weight241.07 g/mol
Exact Mass241.13
IUPAC Name[4-[3-(dimethylamino)propoxy]-2-fluorophenyl]boronic acid
SMILESCN(C)CCCOc1ccc(B(O)O)c(F)c1
InChIInChI=1S/C11H17BFNO3/c1-14(2)6-3-7-17-9-4-5-10(12(15)16)11(13)8-9/h4-5,8,15-16H,3,6-7H2,1-2H3
InChIKeyWNWPJFLZOJMKIM-UHFFFAOYSA-N
XLogP-0.16
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.07
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(dimethylamino)propoxy]-2-fluorophenyl]boronic acid?
The IUPAC name of [4-[3-(dimethylamino)propoxy]-2-fluorophenyl]boronic acid (CID 114525791) is [4-[3-(dimethylamino)propoxy]-2-fluorophenyl]boronic acid.
What is the SMILES notation for [4-[3-(dimethylamino)propoxy]-2-fluorophenyl]boronic acid?
The canonical SMILES for [4-[3-(dimethylamino)propoxy]-2-fluorophenyl]boronic acid is CN(C)CCCOc1ccc(B(O)O)c(F)c1.
What is the InChIKey of [4-[3-(dimethylamino)propoxy]-2-fluorophenyl]boronic acid?
The InChIKey is WNWPJFLZOJMKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BFNO3/c1-14(2)6-3-7-17-9-4-5-10(12(15)16)11(13)8-9/h4-5,8,15-16H,3,6-7H2,1-2H3.
What are the key properties of [4-[3-(dimethylamino)propoxy]-2-fluorophenyl]boronic acid?
[4-[3-(dimethylamino)propoxy]-2-fluorophenyl]boronic acid has a molecular weight of 241.07 g/mol, XLogP of -0.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(dimethylamino)propoxy]-2-fluorophenyl]boronic acid is sourced from PubChem (CID 114525791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).