4-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]morpholine

C18H19BFNO2 — CID 59855530

IUPAC4-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]morpholine
SMILESFc1ccc2c(c1)COB2c1cccc(CN2CCOCC2)c1
InChIInChI=1S/C18H19BFNO2/c20-17-4-5-18-15(11-17)13-23-19(18)16-3-1-2-14(10-16)12-21-6-8-22-9-7-21/h1-5,10-11H,6-9,12-13H2
InChIKeyWSJUITBRDYDWDE-UHFFFAOYSA-N
MW311.17 g/mol
LogP1.29
Rot. Bonds3

About 4-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]morpholine

4-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]morpholine (PubChem CID 59855530) has the molecular formula C18H19BFNO2 and a molecular weight of 311.17 g/mol. Its IUPAC name is 4-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]morpholine.

Molecular Properties

Compound Name4-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]morpholine
PubChem CID59855530
Molecular FormulaC18H19BFNO2
Molecular Weight311.17 g/mol
Exact Mass311.15
IUPAC Name4-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]morpholine
SMILESFc1ccc2c(c1)COB2c1cccc(CN2CCOCC2)c1
InChIInChI=1S/C18H19BFNO2/c20-17-4-5-18-15(11-17)13-23-19(18)16-3-1-2-14(10-16)12-21-6-8-22-9-7-21/h1-5,10-11H,6-9,12-13H2
InChIKeyWSJUITBRDYDWDE-UHFFFAOYSA-N
XLogP1.29
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.17
LogP ≤ 51.29
H-Bond Donors ≤ 50
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-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]morpholine?
The IUPAC name of 4-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]morpholine (CID 59855530) is 4-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]morpholine.
What is the SMILES notation for 4-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]morpholine?
The canonical SMILES for 4-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]morpholine is Fc1ccc2c(c1)COB2c1cccc(CN2CCOCC2)c1.
What is the InChIKey of 4-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]morpholine?
The InChIKey is WSJUITBRDYDWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BFNO2/c20-17-4-5-18-15(11-17)13-23-19(18)16-3-1-2-14(10-16)12-21-6-8-22-9-7-21/h1-5,10-11H,6-9,12-13H2.
What are the key properties of 4-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]morpholine?
4-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]morpholine has a molecular weight of 311.17 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]morpholine is sourced from PubChem (CID 59855530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).