1,4-bis(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)piperazine

C18H18B2F2N2O4 — CID 102498353

IUPAC1,4-bis(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)piperazine
SMILESOB1OC(N2CCN(C3OB(O)c4ccc(F)cc43)CC2)c2cc(F)ccc21
InChIInChI=1S/C18H18B2F2N2O4/c21-11-1-3-15-13(9-11)17(27-19(15)25)23-5-7-24(8-6-23)18-14-10-12(22)2-4-16(14)20(26)28-18/h1-4,9-10,17-18,25-26H,5-8H2
InChIKeyACZYAABNXWTSRG-UHFFFAOYSA-N
MW385.97 g/mol
LogP-0.28
Rot. Bonds2

About 1,4-bis(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)piperazine

1,4-bis(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)piperazine (PubChem CID 102498353) has the molecular formula C18H18B2F2N2O4 and a molecular weight of 385.97 g/mol. Its IUPAC name is 1,4-bis(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)piperazine.

Molecular Properties

Compound Name1,4-bis(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)piperazine
PubChem CID102498353
Molecular FormulaC18H18B2F2N2O4
Molecular Weight385.97 g/mol
Exact Mass386.14
IUPAC Name1,4-bis(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)piperazine
SMILESOB1OC(N2CCN(C3OB(O)c4ccc(F)cc43)CC2)c2cc(F)ccc21
InChIInChI=1S/C18H18B2F2N2O4/c21-11-1-3-15-13(9-11)17(27-19(15)25)23-5-7-24(8-6-23)18-14-10-12(22)2-4-16(14)20(26)28-18/h1-4,9-10,17-18,25-26H,5-8H2
InChIKeyACZYAABNXWTSRG-UHFFFAOYSA-N
XLogP-0.28
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.97
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)piperazine
CID 168276528
1-(4-fluorophenyl)-4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)piperazine
CID 168290894
1-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)piperidine
CID 86573275
1,4-bis(1-hydroxy-3H-2,1-benzoxaborol-3-yl)piperazine
CID 86573308
3'-Fluoro-8,8-dimethylspiro[8-azonia-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene-7,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]
CID 59008740
[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl-trimethylazanium
CID 59008763
N-ethyl-N-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]ethanamine
CID 59008776
1-[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]-N,N-dimethylmethanamine
CID 59008794
1-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]-4-methylpiperazine
CID 59008800
diethyl-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]-methylazanium
CID 59008808
1-[4-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]-N,N-dimethylmethanamine
CID 59008816
4-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]morpholine
CID 59855530

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)piperazine?
The IUPAC name of 1,4-bis(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)piperazine (CID 102498353) is 1,4-bis(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)piperazine.
What is the SMILES notation for 1,4-bis(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)piperazine?
The canonical SMILES for 1,4-bis(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)piperazine is OB1OC(N2CCN(C3OB(O)c4ccc(F)cc43)CC2)c2cc(F)ccc21.
What is the InChIKey of 1,4-bis(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)piperazine?
The InChIKey is ACZYAABNXWTSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18B2F2N2O4/c21-11-1-3-15-13(9-11)17(27-19(15)25)23-5-7-24(8-6-23)18-14-10-12(22)2-4-16(14)20(26)28-18/h1-4,9-10,17-18,25-26H,5-8H2.
What are the key properties of 1,4-bis(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)piperazine?
1,4-bis(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)piperazine has a molecular weight of 385.97 g/mol, XLogP of -0.28, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)piperazine is sourced from PubChem (CID 102498353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).