4-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline

C15H15BFNO2 — CID 164629053

IUPAC4-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2OB(O)c3ccc(F)cc32)cc1
InChIInChI=1S/C15H15BFNO2/c1-18(2)12-6-3-10(4-7-12)15-13-9-11(17)5-8-14(13)16(19)20-15/h3-9,15,19H,1-2H3
InChIKeyVQFQQGRNDCWXHH-UHFFFAOYSA-N
MW271.10 g/mol
LogP1.70
Rot. Bonds2

About 4-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline

4-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline (PubChem CID 164629053) has the molecular formula C15H15BFNO2 and a molecular weight of 271.10 g/mol. Its IUPAC name is 4-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline.

Molecular Properties

Compound Name4-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline
PubChem CID164629053
Molecular FormulaC15H15BFNO2
Molecular Weight271.10 g/mol
Exact Mass271.12
IUPAC Name4-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2OB(O)c3ccc(F)cc32)cc1
InChIInChI=1S/C15H15BFNO2/c1-18(2)12-6-3-10(4-7-12)15-13-9-11(17)5-8-14(13)16(19)20-15/h3-9,15,19H,1-2H3
InChIKeyVQFQQGRNDCWXHH-UHFFFAOYSA-N
XLogP1.70
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.10
LogP ≤ 51.70
H-Bond Donors ≤ 51
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 4-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline?
The IUPAC name of 4-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline (CID 164629053) is 4-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline.
What is the SMILES notation for 4-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline?
The canonical SMILES for 4-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline is CN(C)c1ccc(C2OB(O)c3ccc(F)cc32)cc1.
What is the InChIKey of 4-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline?
The InChIKey is VQFQQGRNDCWXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BFNO2/c1-18(2)12-6-3-10(4-7-12)15-13-9-11(17)5-8-14(13)16(19)20-15/h3-9,15,19H,1-2H3.
What are the key properties of 4-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline?
4-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline has a molecular weight of 271.10 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline is sourced from PubChem (CID 164629053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).