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

C18H27BFNO3 — CID 169422723

IUPAC4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-methylmorpholine
SMILESCC1CN(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2F)CCO1
InChIInChI=1S/C18H27BFNO3/c1-13-11-21(8-9-22-13)12-14-6-7-15(10-16(14)20)19-23-17(2,3)18(4,5)24-19/h6-7,10,13H,8-9,11-12H2,1-5H3
InChIKeyLIDCDPJSSJXADZ-UHFFFAOYSA-N
MW335.23 g/mol
LogP2.35
Rot. Bonds3

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

4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-methylmorpholine (PubChem CID 169422723) has the molecular formula C18H27BFNO3 and a molecular weight of 335.23 g/mol. Its IUPAC name is 4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-methylmorpholine.

Molecular Properties

Compound Name4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-methylmorpholine
PubChem CID169422723
Molecular FormulaC18H27BFNO3
Molecular Weight335.23 g/mol
Exact Mass335.21
IUPAC Name4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-methylmorpholine
SMILESCC1CN(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2F)CCO1
InChIInChI=1S/C18H27BFNO3/c1-13-11-21(8-9-22-13)12-14-6-7-15(10-16(14)20)19-23-17(2,3)18(4,5)24-19/h6-7,10,13H,8-9,11-12H2,1-5H3
InChIKeyLIDCDPJSSJXADZ-UHFFFAOYSA-N
XLogP2.35
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine
CID 169422693
1-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-methylpiperidine
CID 169422720
3-fluoro-4-[[(2S)-2-methylmorpholin-4-yl]methyl]aniline
CID 178034876
N,N-dimethyl-1-[2-(2-methylmorpholin-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 174214379
4-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine
CID 59392786
[4-fluoro-2-[(2-methylmorpholin-4-yl)methyl]phenyl]methanamine
CID 64768324
4-[(5-fluoroquinolin-8-yl)methyl]-2-methylmorpholine
CID 42957454
4-fluoro-2-[(2-methylmorpholin-4-yl)methyl]phenol
CID 103947504
tert-butyl N-[[1-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]carbamate
CID 131743027
5-fluoro-2-[(2-methylmorpholin-4-yl)methyl]benzoic acid
CID 55170973
N-[[4-fluoro-3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]propan-2-amine
CID 107453794
4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-oxopiperazine-1-carboxylic acid
CID 174049415

Frequently Asked Questions

What is the IUPAC name of 4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-methylmorpholine?
The IUPAC name of 4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-methylmorpholine (CID 169422723) is 4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-methylmorpholine.
What is the SMILES notation for 4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-methylmorpholine?
The canonical SMILES for 4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-methylmorpholine is CC1CN(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2F)CCO1.
What is the InChIKey of 4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-methylmorpholine?
The InChIKey is LIDCDPJSSJXADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BFNO3/c1-13-11-21(8-9-22-13)12-14-6-7-15(10-16(14)20)19-23-17(2,3)18(4,5)24-19/h6-7,10,13H,8-9,11-12H2,1-5H3.
What are the key properties of 4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-methylmorpholine?
4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-methylmorpholine has a molecular weight of 335.23 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-methylmorpholine is sourced from PubChem (CID 169422723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).