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

C15H15BFNO2 — CID 164613566

IUPAC4-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2OB(O)c3cccc(F)c32)cc1
InChIInChI=1S/C15H15BFNO2/c1-18(2)11-8-6-10(7-9-11)15-14-12(16(19)20-15)4-3-5-13(14)17/h3-9,15,19H,1-2H3
InChIKeyXBNZCPAWEBAFJL-UHFFFAOYSA-N
MW271.10 g/mol
LogP1.70
Rot. Bonds2

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

4-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline (PubChem CID 164613566) has the molecular formula C15H15BFNO2 and a molecular weight of 271.10 g/mol. Its IUPAC name is 4-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline.

Molecular Properties

Compound Name4-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline
PubChem CID164613566
Molecular FormulaC15H15BFNO2
Molecular Weight271.10 g/mol
Exact Mass271.12
IUPAC Name4-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2OB(O)c3cccc(F)c32)cc1
InChIInChI=1S/C15H15BFNO2/c1-18(2)11-8-6-10(7-9-11)15-14-12(16(19)20-15)4-3-5-13(14)17/h3-9,15,19H,1-2H3
InChIKeyXBNZCPAWEBAFJL-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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Related Compounds

4,4'-Bis(dimethylamino)benzhydrol
CID 92742
4-(Dimethylamino)benzhydrol
CID 344837
4-(6-chloro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline
CID 164612469
1-[4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)phenyl]piperidine
CID 164613159
5-Chloro-3-(4-(dimethylamino)phenyl)benzo[c][1,2]oxaborol-1(3H)-ol
CID 164617486
4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N-methylaniline
CID 164626810
4-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline
CID 164629053
4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline
CID 164629098
6-(phenylamino)benzo[c][1,2]oxaborol-1(3H)-ol
CID 54587116
4-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N-methylaniline
CID 164616111
1-hydroxy-N-[[2-(trifluoromethyl)phenyl]methyl]-3H-2,1-benzoxaborol-6-amine
CID 72375425
Benzenamine, 4,4'-(methoxymethylene)bis[N,N-dimethyl-
CID 75036

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline?
The IUPAC name of 4-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline (CID 164613566) is 4-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline.
What is the SMILES notation for 4-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline?
The canonical SMILES for 4-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline is CN(C)c1ccc(C2OB(O)c3cccc(F)c32)cc1.
What is the InChIKey of 4-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline?
The InChIKey is XBNZCPAWEBAFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BFNO2/c1-18(2)11-8-6-10(7-9-11)15-14-12(16(19)20-15)4-3-5-13(14)17/h3-9,15,19H,1-2H3.
What are the key properties of 4-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline?
4-(4-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-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline is sourced from PubChem (CID 164613566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).