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

C12H16BF3N2O2 — CID 46864103

IUPAC5-(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
InChIInChI=1S/C12H16BF3N2O2/c1-10(2)11(3,4)20-13(19-10)7-5-8(12(14,15)16)9(17)18-6-7/h5-6H,1-4H3,(H2,17,18)
InChIKeyOQZKROYNCVLJKM-UHFFFAOYSA-N
MW288.08 g/mol
LogP1.98
Rot. Bonds1

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

5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 46864103) has the molecular formula C12H16BF3N2O2 and a molecular weight of 288.08 g/mol. Its IUPAC name is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine
PubChem CID46864103
Molecular FormulaC12H16BF3N2O2
Molecular Weight288.08 g/mol
Exact Mass288.13
IUPAC Name5-(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
InChIInChI=1S/C12H16BF3N2O2/c1-10(2)11(3,4)20-13(19-10)7-5-8(12(14,15)16)9(17)18-6-7/h5-6H,1-4H3,(H2,17,18)
InChIKeyOQZKROYNCVLJKM-UHFFFAOYSA-N
XLogP1.98
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.08
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine (CID 46864103) is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 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.
What is the InChIKey of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine?
The InChIKey is OQZKROYNCVLJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BF3N2O2/c1-10(2)11(3,4)20-13(19-10)7-5-8(12(14,15)16)9(17)18-6-7/h5-6H,1-4H3,(H2,17,18).
What are the key properties of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-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 288.08 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 46864103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).