6-chloropyridin-2-amine;methane;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine

C31H36BClF6N6O2 — CID 159285272

IUPAC6-chloropyridin-2-amine;methane;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine
SMILESC.Cc1ncc(-c2cccc(N)n2)cc1C(F)(F)F.Cc1ncc(B2OC(C)(C)C(C)(C)O2)cc1C(F)(F)F.Nc1cccc(Cl)n1
InChIInChI=1S/C13H17BF3NO2.C12H10F3N3.C5H5ClN2.CH4/c1-8-10(13(15,16)17)6-9(7-18-8)14-19-11(2,3)12(4,5)20-14;1-7-9(12(13,14)15)5-8(6-17-7)10-3-2-4-11(16)18-10;6-4-2-1-3-5(7)8-4;/h6-7H,1-5H3;2-6H,1H3,(H2,16,18);1-3H,(H2,7,8);1H4
InChIKeyKZKWARWCAKZUEA-UHFFFAOYSA-N
MW684.92 g/mol
LogP7.71
Rot. Bonds2

About 6-chloropyridin-2-amine;methane;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine

6-chloropyridin-2-amine;methane;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine (PubChem CID 159285272) has the molecular formula C31H36BClF6N6O2 and a molecular weight of 684.92 g/mol. Its IUPAC name is 6-chloropyridin-2-amine;methane;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine.

Molecular Properties

Compound Name6-chloropyridin-2-amine;methane;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine
PubChem CID159285272
Molecular FormulaC31H36BClF6N6O2
Molecular Weight684.92 g/mol
Exact Mass684.26
IUPAC Name6-chloropyridin-2-amine;methane;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine
SMILESC.Cc1ncc(-c2cccc(N)n2)cc1C(F)(F)F.Cc1ncc(B2OC(C)(C)C(C)(C)O2)cc1C(F)(F)F.Nc1cccc(Cl)n1
InChIInChI=1S/C13H17BF3NO2.C12H10F3N3.C5H5ClN2.CH4/c1-8-10(13(15,16)17)6-9(7-18-8)14-19-11(2,3)12(4,5)20-14;1-7-9(12(13,14)15)5-8(6-17-7)10-3-2-4-11(16)18-10;6-4-2-1-3-5(7)8-4;/h6-7H,1-5H3;2-6H,1H3,(H2,16,18);1-3H,(H2,7,8);1H4
InChIKeyKZKWARWCAKZUEA-UHFFFAOYSA-N
XLogP7.71
TPSA122.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.92
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

US10253017, Example 23
CID 145866188
US10253017, Example 27
CID 145866190
6-[1-(6-Amino-2-pyridinyl)-2-(4-chlorophenyl)-2-(2-fluoro-3-pyridinyl)ethyl]pyridin-2-amine
CID 57795067
3-(5-Chloro-8-fluoroisoquinolin-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-pyridin-2-ylamine
CID 67520645
3-Chloro-5-(3-fluoropyridin-4-yl)-6-[5-(trifluoromethyl)pyridin-3-yl]pyridin-2-amine
CID 122508217
3-Chloro-5-(3-fluoro-4-pyridinyl)-6-(5-fluoro-3-pyridinyl)pyridin-2-amine
CID 122508222
6-(5-Chloro-3-pyridinyl)-5-(3-fluoro-4-pyridinyl)pyridin-2-amine
CID 122508255
4-(5-chloro-3-pyridinyl)-3-fluoro-N-[[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]pyridin-2-amine
CID 129033326
6-[1-(3-Chloro-2-propan-2-yl-4-pyridinyl)propan-2-yl]-4-[2-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]propyl]-5-(trifluoromethyl)pyridin-2-amine
CID 146614851
4-(5-chloro-3-pyridinyl)-3-fluoro-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]pyridin-2-amine
CID 156395634
5-Bromo-2-methyl-3-(trifluoromethyl)pyridine;6-chloropyridin-2-amine;methane;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157258892
(9S)-5-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine;(9S)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
CID 157452192

Frequently Asked Questions

What is the IUPAC name of 6-chloropyridin-2-amine;methane;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine?
The IUPAC name of 6-chloropyridin-2-amine;methane;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine (CID 159285272) is 6-chloropyridin-2-amine;methane;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine.
What is the SMILES notation for 6-chloropyridin-2-amine;methane;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine?
The canonical SMILES for 6-chloropyridin-2-amine;methane;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine is C.Cc1ncc(-c2cccc(N)n2)cc1C(F)(F)F.Cc1ncc(B2OC(C)(C)C(C)(C)O2)cc1C(F)(F)F.Nc1cccc(Cl)n1.
What is the InChIKey of 6-chloropyridin-2-amine;methane;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine?
The InChIKey is KZKWARWCAKZUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BF3NO2.C12H10F3N3.C5H5ClN2.CH4/c1-8-10(13(15,16)17)6-9(7-18-8)14-19-11(2,3)12(4,5)20-14;1-7-9(12(13,14)15)5-8(6-17-7)10-3-2-4-11(16)18-10;6-4-2-1-3-5(7)8-4;/h6-7H,1-5H3;2-6H,1H3,(H2,16,18);1-3H,(H2,7,8);1H4.
What are the key properties of 6-chloropyridin-2-amine;methane;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine?
6-chloropyridin-2-amine;methane;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine has a molecular weight of 684.92 g/mol, XLogP of 7.71, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloropyridin-2-amine;methane;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine is sourced from PubChem (CID 159285272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).