4-fluoro-N-(2-morpholin-4-ylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C18H28BFN2O3 — CID 149330691

IUPAC4-fluoro-N-(2-morpholin-4-ylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC1(C)OB(c2cc(NCCN3CCOCC3)ccc2F)OC1(C)C
InChIInChI=1S/C18H28BFN2O3/c1-17(2)18(3,4)25-19(24-17)15-13-14(5-6-16(15)20)21-7-8-22-9-11-23-12-10-22/h5-6,13,21H,7-12H2,1-4H3
InChIKeyYCGBUOMWMNLKGQ-UHFFFAOYSA-N
MW350.24 g/mol
LogP1.87
Rot. Bonds5

About 4-fluoro-N-(2-morpholin-4-ylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

4-fluoro-N-(2-morpholin-4-ylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 149330691) has the molecular formula C18H28BFN2O3 and a molecular weight of 350.24 g/mol. Its IUPAC name is 4-fluoro-N-(2-morpholin-4-ylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound Name4-fluoro-N-(2-morpholin-4-ylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID149330691
Molecular FormulaC18H28BFN2O3
Molecular Weight350.24 g/mol
Exact Mass350.22
IUPAC Name4-fluoro-N-(2-morpholin-4-ylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC1(C)OB(c2cc(NCCN3CCOCC3)ccc2F)OC1(C)C
InChIInChI=1S/C18H28BFN2O3/c1-17(2)18(3,4)25-19(24-17)15-13-14(5-6-16(15)20)21-7-8-22-9-11-23-12-10-22/h5-6,13,21H,7-12H2,1-4H3
InChIKeyYCGBUOMWMNLKGQ-UHFFFAOYSA-N
XLogP1.87
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-fluoro-N-(2-morpholin-4-ylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of 4-fluoro-N-(2-morpholin-4-ylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 149330691) is 4-fluoro-N-(2-morpholin-4-ylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for 4-fluoro-N-(2-morpholin-4-ylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for 4-fluoro-N-(2-morpholin-4-ylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CC1(C)OB(c2cc(NCCN3CCOCC3)ccc2F)OC1(C)C.
What is the InChIKey of 4-fluoro-N-(2-morpholin-4-ylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is YCGBUOMWMNLKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BFN2O3/c1-17(2)18(3,4)25-19(24-17)15-13-14(5-6-16(15)20)21-7-8-22-9-11-23-12-10-22/h5-6,13,21H,7-12H2,1-4H3.
What are the key properties of 4-fluoro-N-(2-morpholin-4-ylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
4-fluoro-N-(2-morpholin-4-ylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 350.24 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(2-morpholin-4-ylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 149330691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).