4-[[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]methyl]morpholine

C16H23BFNO3 — CID 22285313

IUPAC4-[[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]methyl]morpholine
SMILESCC1(C)COB(c2ccc(F)c(CN3CCOCC3)c2)OC1
InChIInChI=1S/C16H23BFNO3/c1-16(2)11-21-17(22-12-16)14-3-4-15(18)13(9-14)10-19-5-7-20-8-6-19/h3-4,9H,5-8,10-12H2,1-2H3
InChIKeyYMOAJSGGFUIWOA-UHFFFAOYSA-N
MW307.17 g/mol
LogP1.43
Rot. Bonds3

About 4-[[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]methyl]morpholine

4-[[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]methyl]morpholine (PubChem CID 22285313) has the molecular formula C16H23BFNO3 and a molecular weight of 307.17 g/mol. Its IUPAC name is 4-[[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]methyl]morpholine.

Molecular Properties

Compound Name4-[[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]methyl]morpholine
PubChem CID22285313
Molecular FormulaC16H23BFNO3
Molecular Weight307.17 g/mol
Exact Mass307.18
IUPAC Name4-[[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]methyl]morpholine
SMILESCC1(C)COB(c2ccc(F)c(CN3CCOCC3)c2)OC1
InChIInChI=1S/C16H23BFNO3/c1-16(2)11-21-17(22-12-16)14-3-4-15(18)13(9-14)10-19-5-7-20-8-6-19/h3-4,9H,5-8,10-12H2,1-2H3
InChIKeyYMOAJSGGFUIWOA-UHFFFAOYSA-N
XLogP1.43
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.17
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]methyl]morpholine?
The IUPAC name of 4-[[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]methyl]morpholine (CID 22285313) is 4-[[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]methyl]morpholine.
What is the SMILES notation for 4-[[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]methyl]morpholine?
The canonical SMILES for 4-[[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]methyl]morpholine is CC1(C)COB(c2ccc(F)c(CN3CCOCC3)c2)OC1.
What is the InChIKey of 4-[[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]methyl]morpholine?
The InChIKey is YMOAJSGGFUIWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BFNO3/c1-16(2)11-21-17(22-12-16)14-3-4-15(18)13(9-14)10-19-5-7-20-8-6-19/h3-4,9H,5-8,10-12H2,1-2H3.
What are the key properties of 4-[[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]methyl]morpholine?
4-[[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]methyl]morpholine has a molecular weight of 307.17 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]methyl]morpholine is sourced from PubChem (CID 22285313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).