3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)-N,N-dimethylaniline

C15H15BFNO — CID 59008813

IUPAC3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)-N,N-dimethylaniline
SMILESCN(C)c1cccc(B2OCc3cc(F)ccc32)c1
InChIInChI=1S/C15H15BFNO/c1-18(2)14-5-3-4-12(9-14)16-15-7-6-13(17)8-11(15)10-19-16/h3-9H,10H2,1-2H3
InChIKeyWPGSIEFDSRJINE-UHFFFAOYSA-N
MW255.10 g/mol
LogP1.53
Rot. Bonds2

About 3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)-N,N-dimethylaniline

3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)-N,N-dimethylaniline (PubChem CID 59008813) has the molecular formula C15H15BFNO and a molecular weight of 255.10 g/mol. Its IUPAC name is 3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)-N,N-dimethylaniline.

Molecular Properties

Compound Name3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)-N,N-dimethylaniline
PubChem CID59008813
Molecular FormulaC15H15BFNO
Molecular Weight255.10 g/mol
Exact Mass255.12
IUPAC Name3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)-N,N-dimethylaniline
SMILESCN(C)c1cccc(B2OCc3cc(F)ccc32)c1
InChIInChI=1S/C15H15BFNO/c1-18(2)14-5-3-4-12(9-14)16-15-7-6-13(17)8-11(15)10-19-16/h3-9H,10H2,1-2H3
InChIKeyWPGSIEFDSRJINE-UHFFFAOYSA-N
XLogP1.53
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.10
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(5-fluoro-3H-2,1-benzoxaborol-1-yl)-N,N-dimethylaniline?
The IUPAC name of 3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)-N,N-dimethylaniline (CID 59008813) is 3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)-N,N-dimethylaniline.
What is the SMILES notation for 3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)-N,N-dimethylaniline?
The canonical SMILES for 3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)-N,N-dimethylaniline is CN(C)c1cccc(B2OCc3cc(F)ccc32)c1.
What is the InChIKey of 3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)-N,N-dimethylaniline?
The InChIKey is WPGSIEFDSRJINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BFNO/c1-18(2)14-5-3-4-12(9-14)16-15-7-6-13(17)8-11(15)10-19-16/h3-9H,10H2,1-2H3.
What are the key properties of 3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)-N,N-dimethylaniline?
3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)-N,N-dimethylaniline has a molecular weight of 255.10 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)-N,N-dimethylaniline is sourced from PubChem (CID 59008813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).