[3-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]phenyl]boronic acid

C16H19BFNO2 — CID 62984688

IUPAC[3-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]phenyl]boronic acid
SMILESCC(c1ccccc1F)N(C)Cc1cccc(B(O)O)c1
InChIInChI=1S/C16H19BFNO2/c1-12(15-8-3-4-9-16(15)18)19(2)11-13-6-5-7-14(10-13)17(20)21/h3-10,12,20-21H,11H2,1-2H3
InChIKeyHCCMSZRYNOSAIZ-UHFFFAOYSA-N
MW287.14 g/mol
LogP1.70
Rot. Bonds5

About [3-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]phenyl]boronic acid

[3-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]phenyl]boronic acid (PubChem CID 62984688) has the molecular formula C16H19BFNO2 and a molecular weight of 287.14 g/mol. Its IUPAC name is [3-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]phenyl]boronic acid
PubChem CID62984688
Molecular FormulaC16H19BFNO2
Molecular Weight287.14 g/mol
Exact Mass287.15
IUPAC Name[3-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]phenyl]boronic acid
SMILESCC(c1ccccc1F)N(C)Cc1cccc(B(O)O)c1
InChIInChI=1S/C16H19BFNO2/c1-12(15-8-3-4-9-16(15)18)19(2)11-13-6-5-7-14(10-13)17(20)21/h3-10,12,20-21H,11H2,1-2H3
InChIKeyHCCMSZRYNOSAIZ-UHFFFAOYSA-N
XLogP1.70
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.14
LogP ≤ 51.70
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 [3-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]phenyl]boronic acid?
The IUPAC name of [3-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]phenyl]boronic acid (CID 62984688) is [3-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]phenyl]boronic acid.
What is the SMILES notation for [3-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]phenyl]boronic acid?
The canonical SMILES for [3-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]phenyl]boronic acid is CC(c1ccccc1F)N(C)Cc1cccc(B(O)O)c1.
What is the InChIKey of [3-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]phenyl]boronic acid?
The InChIKey is HCCMSZRYNOSAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BFNO2/c1-12(15-8-3-4-9-16(15)18)19(2)11-13-6-5-7-14(10-13)17(20)21/h3-10,12,20-21H,11H2,1-2H3.
What are the key properties of [3-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]phenyl]boronic acid?
[3-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]phenyl]boronic acid has a molecular weight of 287.14 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]phenyl]boronic acid is sourced from PubChem (CID 62984688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).