3-bromo-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-N,N-dimethylpyridin-2-amine

C15H21BBrFN2O2 — CID 171111240

IUPAC3-bromo-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-N,N-dimethylpyridin-2-amine
SMILESCN(C)c1nccc(C=C(F)B2OC(C)(C)C(C)(C)O2)c1Br
InChIInChI=1S/C15H21BBrFN2O2/c1-14(2)15(3,4)22-16(21-14)11(18)9-10-7-8-19-13(12(10)17)20(5)6/h7-9H,1-6H3
InChIKeyQZRQQYBNZCUJPL-UHFFFAOYSA-N
MW371.06 g/mol
LogP3.85
Rot. Bonds3

About 3-bromo-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-N,N-dimethylpyridin-2-amine

3-bromo-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-N,N-dimethylpyridin-2-amine (PubChem CID 171111240) has the molecular formula C15H21BBrFN2O2 and a molecular weight of 371.06 g/mol. Its IUPAC name is 3-bromo-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-N,N-dimethylpyridin-2-amine.

Molecular Properties

Compound Name3-bromo-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-N,N-dimethylpyridin-2-amine
PubChem CID171111240
Molecular FormulaC15H21BBrFN2O2
Molecular Weight371.06 g/mol
Exact Mass370.09
IUPAC Name3-bromo-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-N,N-dimethylpyridin-2-amine
SMILESCN(C)c1nccc(C=C(F)B2OC(C)(C)C(C)(C)O2)c1Br
InChIInChI=1S/C15H21BBrFN2O2/c1-14(2)15(3,4)22-16(21-14)11(18)9-10-7-8-19-13(12(10)17)20(5)6/h7-9H,1-6H3
InChIKeyQZRQQYBNZCUJPL-UHFFFAOYSA-N
XLogP3.85
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.06
LogP ≤ 53.85
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

5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 2756555
2-Aminopyridine-4-boronic acid pinacol ester
CID 45785707
2-(4-Methylpiperazin-1-yl)pyridine-4-boronic acid, pinacol ester
CID 2769537
1-Methyl-4-(5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)piperazine
CID 2769618
1-[5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidine
CID 16414210
6-(Pyrrolidin-1-yl)pyridine-3-boronic acid, pinacol ester
CID 43811062
2-Aminopyridine-3-boronic acid, pinacol ester
CID 43811067
3-Bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 44755155
2-(Pyrrolidin-1-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 44755171
N,N-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinamine
CID 45786011
2-(Pyrrolidin-1-yl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 45786028
2-(Methylamino)pyridine-4-boronic acid pinacol ester
CID 49760430

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-N,N-dimethylpyridin-2-amine?
The IUPAC name of 3-bromo-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-N,N-dimethylpyridin-2-amine (CID 171111240) is 3-bromo-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-N,N-dimethylpyridin-2-amine.
What is the SMILES notation for 3-bromo-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-N,N-dimethylpyridin-2-amine?
The canonical SMILES for 3-bromo-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-N,N-dimethylpyridin-2-amine is CN(C)c1nccc(C=C(F)B2OC(C)(C)C(C)(C)O2)c1Br.
What is the InChIKey of 3-bromo-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-N,N-dimethylpyridin-2-amine?
The InChIKey is QZRQQYBNZCUJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BBrFN2O2/c1-14(2)15(3,4)22-16(21-14)11(18)9-10-7-8-19-13(12(10)17)20(5)6/h7-9H,1-6H3.
What are the key properties of 3-bromo-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-N,N-dimethylpyridin-2-amine?
3-bromo-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-N,N-dimethylpyridin-2-amine has a molecular weight of 371.06 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-N,N-dimethylpyridin-2-amine is sourced from PubChem (CID 171111240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).