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

C15H21BBrFN2O2 — CID 171110216

IUPAC3-bromo-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-N,N-dimethylpyridin-2-amine
SMILESCN(C)c1ncc(C=C(F)B2OC(C)(C)C(C)(C)O2)cc1Br
InChIInChI=1S/C15H21BBrFN2O2/c1-14(2)15(3,4)22-16(21-14)12(18)8-10-7-11(17)13(19-9-10)20(5)6/h7-9H,1-6H3
InChIKeyZFCHZVMSQUAXHG-UHFFFAOYSA-N
MW371.06 g/mol
LogP3.85
Rot. Bonds3

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

3-bromo-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-N,N-dimethylpyridin-2-amine (PubChem CID 171110216) has the molecular formula C15H21BBrFN2O2 and a molecular weight of 371.06 g/mol. Its IUPAC name is 3-bromo-5-[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-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-N,N-dimethylpyridin-2-amine
PubChem CID171110216
Molecular FormulaC15H21BBrFN2O2
Molecular Weight371.06 g/mol
Exact Mass370.09
IUPAC Name3-bromo-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-N,N-dimethylpyridin-2-amine
SMILESCN(C)c1ncc(C=C(F)B2OC(C)(C)C(C)(C)O2)cc1Br
InChIInChI=1S/C15H21BBrFN2O2/c1-14(2)15(3,4)22-16(21-14)12(18)8-10-7-11(17)13(19-9-10)20(5)6/h7-9H,1-6H3
InChIKeyZFCHZVMSQUAXHG-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

3-Bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 12067062
5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine
CID 46864103
(E)-N'-(5-Bromo-3-methylpyridin-2-yl)-N,N-dimethylmethanimidamide
CID 2747636
N-(5-Bromo-3-methylpyridin-2-yl)-N,2,2-trimethylpropanamide
CID 18329348
tert-butyl Methyl(3-Methyl-5-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)carbaMate
CID 44755181
5-Bromo-2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 44755189
N,N-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinamine
CID 45786011
N,N-Dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinamine
CID 51072189
5-bromo-1-methyl-1H,2H,3H-pyrrolo(2,3-b)pyridine
CID 58730933
3-Ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 59137537
3-Fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 59252052
N,N,4-Trimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinamine
CID 72218900

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[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-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-N,N-dimethylpyridin-2-amine (CID 171110216) is 3-bromo-5-[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-5-[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-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-N,N-dimethylpyridin-2-amine is CN(C)c1ncc(C=C(F)B2OC(C)(C)C(C)(C)O2)cc1Br.
What is the InChIKey of 3-bromo-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-N,N-dimethylpyridin-2-amine?
The InChIKey is ZFCHZVMSQUAXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BBrFN2O2/c1-14(2)15(3,4)22-16(21-14)12(18)8-10-7-11(17)13(19-9-10)20(5)6/h7-9H,1-6H3.
What are the key properties of 3-bromo-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-N,N-dimethylpyridin-2-amine?
3-bromo-5-[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-5-[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 171110216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).