1-[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]-N,N-dimethylmethanamine

C16H17BFNO — CID 59008794

IUPAC1-[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1cccc(B2OCc3cc(F)ccc32)c1
InChIInChI=1S/C16H17BFNO/c1-19(2)10-12-4-3-5-14(8-12)17-16-7-6-15(18)9-13(16)11-20-17/h3-9H,10-11H2,1-2H3
InChIKeyOITRAALNWMHYOG-UHFFFAOYSA-N
MW269.13 g/mol
LogP1.52
Rot. Bonds3

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

1-[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]-N,N-dimethylmethanamine (PubChem CID 59008794) has the molecular formula C16H17BFNO and a molecular weight of 269.13 g/mol. Its IUPAC name is 1-[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]-N,N-dimethylmethanamine
PubChem CID59008794
Molecular FormulaC16H17BFNO
Molecular Weight269.13 g/mol
Exact Mass269.14
IUPAC Name1-[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1cccc(B2OCc3cc(F)ccc32)c1
InChIInChI=1S/C16H17BFNO/c1-19(2)10-12-4-3-5-14(8-12)17-16-7-6-15(18)9-13(16)11-20-17/h3-9H,10-11H2,1-2H3
InChIKeyOITRAALNWMHYOG-UHFFFAOYSA-N
XLogP1.52
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.13
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]-N,N-dimethylmethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]-N,N-dimethylmethanamine (CID 59008794) is 1-[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]-N,N-dimethylmethanamine is CN(C)Cc1cccc(B2OCc3cc(F)ccc32)c1.
What is the InChIKey of 1-[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]-N,N-dimethylmethanamine?
The InChIKey is OITRAALNWMHYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BFNO/c1-19(2)10-12-4-3-5-14(8-12)17-16-7-6-15(18)9-13(16)11-20-17/h3-9H,10-11H2,1-2H3.
What are the key properties of 1-[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]-N,N-dimethylmethanamine?
1-[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]-N,N-dimethylmethanamine has a molecular weight of 269.13 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 59008794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).