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

C17H25BFNO3 — CID 53217312

IUPAC4-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine
SMILESCC1(C)OB(c2ccc(CN3CCOCC3)cc2F)OC1(C)C
InChIInChI=1S/C17H25BFNO3/c1-16(2)17(3,4)23-18(22-16)14-6-5-13(11-15(14)19)12-20-7-9-21-10-8-20/h5-6,11H,7-10,12H2,1-4H3
InChIKeyDWJRSQOUYHDWKV-UHFFFAOYSA-N
MW321.20 g/mol
LogP1.96
Rot. Bonds3

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

4-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine (PubChem CID 53217312) has the molecular formula C17H25BFNO3 and a molecular weight of 321.20 g/mol. Its IUPAC name is 4-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine.

Molecular Properties

Compound Name4-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine
PubChem CID53217312
Molecular FormulaC17H25BFNO3
Molecular Weight321.20 g/mol
Exact Mass321.19
IUPAC Name4-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine
SMILESCC1(C)OB(c2ccc(CN3CCOCC3)cc2F)OC1(C)C
InChIInChI=1S/C17H25BFNO3/c1-16(2)17(3,4)23-18(22-16)14-6-5-13(11-15(14)19)12-20-7-9-21-10-8-20/h5-6,11H,7-10,12H2,1-4H3
InChIKeyDWJRSQOUYHDWKV-UHFFFAOYSA-N
XLogP1.96
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 51.96
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-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine?
The IUPAC name of 4-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine (CID 53217312) is 4-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine.
What is the SMILES notation for 4-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine?
The canonical SMILES for 4-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine is CC1(C)OB(c2ccc(CN3CCOCC3)cc2F)OC1(C)C.
What is the InChIKey of 4-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine?
The InChIKey is DWJRSQOUYHDWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BFNO3/c1-16(2)17(3,4)23-18(22-16)14-6-5-13(11-15(14)19)12-20-7-9-21-10-8-20/h5-6,11H,7-10,12H2,1-4H3.
What are the key properties of 4-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine?
4-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine has a molecular weight of 321.20 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine is sourced from PubChem (CID 53217312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).