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

C18H20BBrF6N4O2 — CID 160905299

IUPAC5-bromo-3-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine
SMILESCC1(C)OB(c2cnc(N)c(C(F)(F)F)c2)OC1(C)C.Nc1ncc(Br)cc1C(F)(F)F
InChIInChI=1S/C12H16BF3N2O2.C6H4BrF3N2/c1-10(2)11(3,4)20-13(19-10)7-5-8(12(14,15)16)9(17)18-6-7;7-3-1-4(6(8,9)10)5(11)12-2-3/h5-6H,1-4H3,(H2,17,18);1-2H,(H2,11,12)
InChIKeySQBGHVVJLCWTOP-UHFFFAOYSA-N
MW529.09 g/mol
LogP4.43
Rot. Bonds1

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

5-bromo-3-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 160905299) has the molecular formula C18H20BBrF6N4O2 and a molecular weight of 529.09 g/mol. Its IUPAC name is 5-bromo-3-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-bromo-3-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine
PubChem CID160905299
Molecular FormulaC18H20BBrF6N4O2
Molecular Weight529.09 g/mol
Exact Mass528.08
IUPAC Name5-bromo-3-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine
SMILESCC1(C)OB(c2cnc(N)c(C(F)(F)F)c2)OC1(C)C.Nc1ncc(Br)cc1C(F)(F)F
InChIInChI=1S/C12H16BF3N2O2.C6H4BrF3N2/c1-10(2)11(3,4)20-13(19-10)7-5-8(12(14,15)16)9(17)18-6-7;7-3-1-4(6(8,9)10)5(11)12-2-3/h5-6H,1-4H3,(H2,17,18);1-2H,(H2,11,12)
InChIKeySQBGHVVJLCWTOP-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-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine
CID 46864103
3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridin-2-amine
CID 72219062
N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine
CID 59612920
5-(4,4-Dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine
CID 89088001
N-(2,2-dimethylpropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine
CID 89608288
3-(Difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 90286472
5-Fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)pyridin-2-amine
CID 123568185
3-(Trifluoromethyl)-5-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 123919722
4,4-Difluoro-3'-methyl-5'-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-3,4,5,6-tetrahydro-2H-[1,2']bipyridinyl
CID 138392227
3-(2-Fluoro-4-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 155744981
5-Bromo-3-fluoro-2-(trifluoromethyl)pyridine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine
CID 158119871
5-Bromo-4-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4-(trifluoromethyl)pyridin-2-amine
CID 158319172

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 5-bromo-3-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine (CID 160905299) is 5-bromo-3-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 5-bromo-3-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 5-bromo-3-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine is CC1(C)OB(c2cnc(N)c(C(F)(F)F)c2)OC1(C)C.Nc1ncc(Br)cc1C(F)(F)F.
What is the InChIKey of 5-bromo-3-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine?
The InChIKey is SQBGHVVJLCWTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BF3N2O2.C6H4BrF3N2/c1-10(2)11(3,4)20-13(19-10)7-5-8(12(14,15)16)9(17)18-6-7;7-3-1-4(6(8,9)10)5(11)12-2-3/h5-6H,1-4H3,(H2,17,18);1-2H,(H2,11,12).
What are the key properties of 5-bromo-3-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine?
5-bromo-3-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(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-3-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 160905299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).