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

C20H28BBrF6N4O2 — CID 161309921

IUPAC5-bromo-4-(trifluoromethyl)pyridin-2-amine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine
SMILESC.C.CC1(C)OB(c2cnc(N)cc2C(F)(F)F)OC1(C)C.Nc1cc(C(F)(F)F)c(Br)cn1
InChIInChI=1S/C12H16BF3N2O2.C6H4BrF3N2.2CH4/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);2*1H4
InChIKeyVITBNTAMHPZVJO-UHFFFAOYSA-N
MW561.17 g/mol
LogP5.70
Rot. Bonds1

About 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

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 (PubChem CID 161309921) has the molecular formula C20H28BBrF6N4O2 and a molecular weight of 561.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-bromo-4-(trifluoromethyl)pyridin-2-amine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine
PubChem CID161309921
Molecular FormulaC20H28BBrF6N4O2
Molecular Weight561.17 g/mol
Exact Mass560.14
IUPAC Name5-bromo-4-(trifluoromethyl)pyridin-2-amine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine
SMILESC.C.CC1(C)OB(c2cnc(N)cc2C(F)(F)F)OC1(C)C.Nc1cc(C(F)(F)F)c(Br)cn1
InChIInChI=1S/C12H16BF3N2O2.C6H4BrF3N2.2CH4/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);2*1H4
InChIKeyVITBNTAMHPZVJO-UHFFFAOYSA-N
XLogP5.70
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.17
LogP ≤ 55.70
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;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine
CID 161426652
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
CID 161159992
CID 161159992
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.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;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine?
The InChIKey is VITBNTAMHPZVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BF3N2O2.C6H4BrF3N2.2CH4/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);2*1H4.
What are the key properties of 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?
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 has a molecular weight of 561.17 g/mol, XLogP of 5.70, 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;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 161309921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).