5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)pyridin-2-amine

C12H17BFN3O2 — CID 123568185

IUPAC5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)pyridin-2-amine
SMILES[H]/N=C(\B1OC(C)(C)C(C)(C)O1)c1cc(F)cnc1N
InChIInChI=1S/C12H17BFN3O2/c1-11(2)12(3,4)19-13(18-11)9(15)8-5-7(14)6-17-10(8)16/h5-6,15H,1-4H3,(H2,16,17)/b15-9-
InChIKeyPTIINSDAFFVJGZ-DHDCSXOGSA-N
MW265.10 g/mol
LogP1.80
Rot. Bonds2

About 5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)pyridin-2-amine

5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)pyridin-2-amine (PubChem CID 123568185) has the molecular formula C12H17BFN3O2 and a molecular weight of 265.10 g/mol. Its IUPAC name is 5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)pyridin-2-amine.

Molecular Properties

Compound Name5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)pyridin-2-amine
PubChem CID123568185
Molecular FormulaC12H17BFN3O2
Molecular Weight265.10 g/mol
Exact Mass265.14
IUPAC Name5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)pyridin-2-amine
SMILES[H]/N=C(\B1OC(C)(C)C(C)(C)O1)c1cc(F)cnc1N
InChIInChI=1S/C12H17BFN3O2/c1-11(2)12(3,4)19-13(18-11)9(15)8-5-7(14)6-17-10(8)16/h5-6,15H,1-4H3,(H2,16,17)/b15-9-
InChIKeyPTIINSDAFFVJGZ-DHDCSXOGSA-N
XLogP1.80
TPSA81.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.10
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3,5-Dimethylpyridin-2-amine
CID 3016310
3-Fluoro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 16414268
3-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 17750283
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
5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine
CID 46864103
3-(Tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine
CID 53397904
1-[5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidine
CID 16414210
2-Acetamidopyridine-5-boronic acid pinacol ester
CID 17750202
6-(Pyrrolidin-1-yl)pyridine-3-boronic acid, pinacol ester
CID 43811062
2-Aminopyridine-3-boronic acid, pinacol ester
CID 43811067
N-benzyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 44755164

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)pyridin-2-amine?
The IUPAC name of 5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)pyridin-2-amine (CID 123568185) is 5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)pyridin-2-amine.
What is the SMILES notation for 5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)pyridin-2-amine?
The canonical SMILES for 5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)pyridin-2-amine is [H]/N=C(\B1OC(C)(C)C(C)(C)O1)c1cc(F)cnc1N.
What is the InChIKey of 5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)pyridin-2-amine?
The InChIKey is PTIINSDAFFVJGZ-DHDCSXOGSA-N. The full InChI is InChI=1S/C12H17BFN3O2/c1-11(2)12(3,4)19-13(18-11)9(15)8-5-7(14)6-17-10(8)16/h5-6,15H,1-4H3,(H2,16,17)/b15-9-.
What are the key properties of 5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)pyridin-2-amine?
5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)pyridin-2-amine has a molecular weight of 265.10 g/mol, XLogP of 1.80, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)pyridin-2-amine is sourced from PubChem (CID 123568185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).