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

C13H17BBrFN2O2 — CID 171109945

IUPAC5-bromo-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-2-amine
SMILESCC1(C)OB(C(F)=Cc2cc(Br)cnc2N)OC1(C)C
InChIInChI=1S/C13H17BBrFN2O2/c1-12(2)13(3,4)20-14(19-12)10(16)6-8-5-9(15)7-18-11(8)17/h5-7H,1-4H3,(H2,17,18)
InChIKeySVIBSDSHCNTDTO-UHFFFAOYSA-N
MW343.01 g/mol
LogP3.37
Rot. Bonds2

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

5-bromo-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-2-amine (PubChem CID 171109945) has the molecular formula C13H17BBrFN2O2 and a molecular weight of 343.01 g/mol. Its IUPAC name is 5-bromo-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-2-amine.

Molecular Properties

Compound Name5-bromo-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-2-amine
PubChem CID171109945
Molecular FormulaC13H17BBrFN2O2
Molecular Weight343.01 g/mol
Exact Mass342.06
IUPAC Name5-bromo-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-2-amine
SMILESCC1(C)OB(C(F)=Cc2cc(Br)cnc2N)OC1(C)C
InChIInChI=1S/C13H17BBrFN2O2/c1-12(2)13(3,4)20-14(19-12)10(16)6-8-5-9(15)7-18-11(8)17/h5-7H,1-4H3,(H2,17,18)
InChIKeySVIBSDSHCNTDTO-UHFFFAOYSA-N
XLogP3.37
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.01
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-bromo-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Amino-5-bromo-3-methylpyridine
CID 137934
2-Amino-3-bromo-5-methylpyridine
CID 519380
5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 2756555
3-Bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 12067062
3-Bromo-5-(trifluoromethyl)pyridin-2-amine
CID 13064155
5-Bromo-3-(trifluoromethyl)pyridin-2-amine
CID 20525383
2-Aminopyridine-4-boronic acid pinacol ester
CID 45785707
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
2-Aminopyridine-3-boronic acid, pinacol ester
CID 43811067
5-Bromo-2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 44755189
3-Ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 59137537

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-2-amine?
The IUPAC name of 5-bromo-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-2-amine (CID 171109945) is 5-bromo-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-2-amine.
What is the SMILES notation for 5-bromo-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-2-amine?
The canonical SMILES for 5-bromo-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-2-amine is CC1(C)OB(C(F)=Cc2cc(Br)cnc2N)OC1(C)C.
What is the InChIKey of 5-bromo-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-2-amine?
The InChIKey is SVIBSDSHCNTDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BBrFN2O2/c1-12(2)13(3,4)20-14(19-12)10(16)6-8-5-9(15)7-18-11(8)17/h5-7H,1-4H3,(H2,17,18).
What are the key properties of 5-bromo-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-2-amine?
5-bromo-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-2-amine has a molecular weight of 343.01 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-2-amine is sourced from PubChem (CID 171109945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).