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

C21H28BFN2O2 — CID 113250299

IUPACN-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methyl-2-pyridin-4-ylethanamine
SMILESCN(CCc1ccncc1)Cc1cc(F)cc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C21H28BFN2O2/c1-20(2)21(3,4)27-22(26-20)18-12-17(13-19(23)14-18)15-25(5)11-8-16-6-9-24-10-7-16/h6-7,9-10,12-14H,8,11,15H2,1-5H3
InChIKeyLBQVILIFSOQTIT-UHFFFAOYSA-N
MW370.28 g/mol
LogP3.19
Rot. Bonds6

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

N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methyl-2-pyridin-4-ylethanamine (PubChem CID 113250299) has the molecular formula C21H28BFN2O2 and a molecular weight of 370.28 g/mol. Its IUPAC name is N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methyl-2-pyridin-4-ylethanamine.

Molecular Properties

Compound NameN-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methyl-2-pyridin-4-ylethanamine
PubChem CID113250299
Molecular FormulaC21H28BFN2O2
Molecular Weight370.28 g/mol
Exact Mass370.22
IUPAC NameN-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methyl-2-pyridin-4-ylethanamine
SMILESCN(CCc1ccncc1)Cc1cc(F)cc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C21H28BFN2O2/c1-20(2)21(3,4)27-22(26-20)18-12-17(13-19(23)14-18)15-25(5)11-8-16-6-9-24-10-7-16/h6-7,9-10,12-14H,8,11,15H2,1-5H3
InChIKeyLBQVILIFSOQTIT-UHFFFAOYSA-N
XLogP3.19
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.28
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methyl-2-pyridin-4-ylethanamine with MolForge

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Related Compounds

4-fluoro-2-[[methyl(2-pyridin-4-ylethyl)amino]methyl]aniline
CID 54945465
N-methyl-2-phenyl-N-(pyridin-4-ylmethyl)ethanamine
CID 3817841
N-benzyl-N-methyl-2-pyridin-4-ylethanamine
CID 78793254
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-pyridin-4-ylethanamine
CID 86978948
N-[(4-iodophenyl)methyl]-N-methyl-2-pyridin-4-ylethanamine
CID 65478370
tert-butyl 3-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 158175181
molecular hydrogen;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 176565581
3,5-diethyl-1-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2,4-triazole
CID 113250318
N'-[(3,5-difluorophenyl)methyl]-N,N-dimethyl-N'-(pyridin-4-ylmethyl)ethane-1,2-diamine
CID 16676739
N-methyl-2-pyridin-4-yl-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 86815162
N-[[2-fluoro-5-(methylaminomethyl)phenyl]methyl]-N-methyl-2-pyridin-4-ylethanamine
CID 107454398
N-methyl-N-[(2-propan-2-ylpyrimidin-5-yl)methyl]-2-pyridin-4-ylethanamine
CID 74231773

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methyl-2-pyridin-4-ylethanamine?
The IUPAC name of N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methyl-2-pyridin-4-ylethanamine (CID 113250299) is N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methyl-2-pyridin-4-ylethanamine.
What is the SMILES notation for N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methyl-2-pyridin-4-ylethanamine?
The canonical SMILES for N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methyl-2-pyridin-4-ylethanamine is CN(CCc1ccncc1)Cc1cc(F)cc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methyl-2-pyridin-4-ylethanamine?
The InChIKey is LBQVILIFSOQTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BFN2O2/c1-20(2)21(3,4)27-22(26-20)18-12-17(13-19(23)14-18)15-25(5)11-8-16-6-9-24-10-7-16/h6-7,9-10,12-14H,8,11,15H2,1-5H3.
What are the key properties of N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methyl-2-pyridin-4-ylethanamine?
N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methyl-2-pyridin-4-ylethanamine has a molecular weight of 370.28 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methyl-2-pyridin-4-ylethanamine is sourced from PubChem (CID 113250299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).