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

C14H13BFNO2 — CID 164616111

IUPAC4-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N-methylaniline
SMILESCNc1ccc(C2OB(O)c3cccc(F)c32)cc1
InChIInChI=1S/C14H13BFNO2/c1-17-10-7-5-9(6-8-10)14-13-11(15(18)19-14)3-2-4-12(13)16/h2-8,14,17-18H,1H3
InChIKeyWZKAIFIGYGULOA-UHFFFAOYSA-N
MW257.07 g/mol
LogP1.67
Rot. Bonds2

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

4-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N-methylaniline (PubChem CID 164616111) has the molecular formula C14H13BFNO2 and a molecular weight of 257.07 g/mol. Its IUPAC name is 4-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N-methylaniline.

Molecular Properties

Compound Name4-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N-methylaniline
PubChem CID164616111
Molecular FormulaC14H13BFNO2
Molecular Weight257.07 g/mol
Exact Mass257.10
IUPAC Name4-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N-methylaniline
SMILESCNc1ccc(C2OB(O)c3cccc(F)c32)cc1
InChIInChI=1S/C14H13BFNO2/c1-17-10-7-5-9(6-8-10)14-13-11(15(18)19-14)3-2-4-12(13)16/h2-8,14,17-18H,1H3
InChIKeyWZKAIFIGYGULOA-UHFFFAOYSA-N
XLogP1.67
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.07
LogP ≤ 51.67
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 4-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N-methylaniline?
The IUPAC name of 4-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N-methylaniline (CID 164616111) is 4-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N-methylaniline.
What is the SMILES notation for 4-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N-methylaniline?
The canonical SMILES for 4-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N-methylaniline is CNc1ccc(C2OB(O)c3cccc(F)c32)cc1.
What is the InChIKey of 4-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N-methylaniline?
The InChIKey is WZKAIFIGYGULOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BFNO2/c1-17-10-7-5-9(6-8-10)14-13-11(15(18)19-14)3-2-4-12(13)16/h2-8,14,17-18H,1H3.
What are the key properties of 4-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N-methylaniline?
4-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N-methylaniline has a molecular weight of 257.07 g/mol, XLogP of 1.67, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N-methylaniline is sourced from PubChem (CID 164616111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).