5-bromo-4-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine

C18H20BBrF6N4O2 — CID 161426652

IUPAC5-bromo-4-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine
SMILESCC1(C)OB(c2cnc(N)cc2C(F)(F)F)OC1(C)C.Nc1cc(C(F)(F)F)c(Br)cn1
InChIInChI=1S/C12H16BF3N2O2.C6H4BrF3N2/c1-10(2)11(3,4)20-13(19-10)8-6-18-9(17)5-7(8)12(14,15)16;7-4-2-12-5(11)1-3(4)6(8,9)10/h5-6H,1-4H3,(H2,17,18);1-2H,(H2,11,12)
InChIKeyVXLFTJNEJIUSBB-UHFFFAOYSA-N
MW529.09 g/mol
LogP4.43
Rot. Bonds1

About 5-bromo-4-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine

5-bromo-4-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine (PubChem CID 161426652) has the molecular formula C18H20BBrF6N4O2 and a molecular weight of 529.09 g/mol. Its IUPAC name is 5-bromo-4-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-bromo-4-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine
PubChem CID161426652
Molecular FormulaC18H20BBrF6N4O2
Molecular Weight529.09 g/mol
Exact Mass528.08
IUPAC Name5-bromo-4-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine
SMILESCC1(C)OB(c2cnc(N)cc2C(F)(F)F)OC1(C)C.Nc1cc(C(F)(F)F)c(Br)cn1
InChIInChI=1S/C12H16BF3N2O2.C6H4BrF3N2/c1-10(2)11(3,4)20-13(19-10)8-6-18-9(17)5-7(8)12(14,15)16;7-4-2-12-5(11)1-3(4)6(8,9)10/h5-6H,1-4H3,(H2,17,18);1-2H,(H2,11,12)
InChIKeyVXLFTJNEJIUSBB-UHFFFAOYSA-N
XLogP4.43
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.09
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-4-(trifluoromethyl)pyridin-2-amine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine
CID 161309921
4-bromo-3-(trifluoromethyl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157115131
2-[2,4-bis(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane
CID 171507112
4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine
CID 156750254
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)aniline;hydrochloride
CID 146049158
CID 161065850
CID 161065850
2-morpholin-4-yl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]acetamide
CID 152525265
4-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine
CID 172643950
2-[3-bromo-5-fluoro-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 172645227
CID 172607579
CID 172607579
2-[3,4-bis(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56973217
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine
CID 164876128

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 5-bromo-4-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine (CID 161426652) is 5-bromo-4-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 5-bromo-4-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 5-bromo-4-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine is CC1(C)OB(c2cnc(N)cc2C(F)(F)F)OC1(C)C.Nc1cc(C(F)(F)F)c(Br)cn1.
What is the InChIKey of 5-bromo-4-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine?
The InChIKey is VXLFTJNEJIUSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BF3N2O2.C6H4BrF3N2/c1-10(2)11(3,4)20-13(19-10)8-6-18-9(17)5-7(8)12(14,15)16;7-4-2-12-5(11)1-3(4)6(8,9)10/h5-6H,1-4H3,(H2,17,18);1-2H,(H2,11,12).
What are the key properties of 5-bromo-4-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine?
5-bromo-4-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine has a molecular weight of 529.09 g/mol, XLogP of 4.43, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 161426652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).