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

C14H20BF3N2O2 — CID 123919722

IUPAC3-(trifluoromethyl)-5-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
SMILESCC(C)C1(C)OB(c2cnc(N)c(C(F)(F)F)c2)OC1(C)C
InChIInChI=1S/C14H20BF3N2O2/c1-8(2)13(5)12(3,4)21-15(22-13)9-6-10(14(16,17)18)11(19)20-7-9/h6-8H,1-5H3,(H2,19,20)
InChIKeyQADNICOPONYGOT-UHFFFAOYSA-N
MW316.13 g/mol
LogP2.62
Rot. Bonds2

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

3-(trifluoromethyl)-5-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (PubChem CID 123919722) has the molecular formula C14H20BF3N2O2 and a molecular weight of 316.13 g/mol. Its IUPAC name is 3-(trifluoromethyl)-5-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.

Molecular Properties

Compound Name3-(trifluoromethyl)-5-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
PubChem CID123919722
Molecular FormulaC14H20BF3N2O2
Molecular Weight316.13 g/mol
Exact Mass316.16
IUPAC Name3-(trifluoromethyl)-5-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
SMILESCC(C)C1(C)OB(c2cnc(N)c(C(F)(F)F)c2)OC1(C)C
InChIInChI=1S/C14H20BF3N2O2/c1-8(2)13(5)12(3,4)21-15(22-13)9-6-10(14(16,17)18)11(19)20-7-9/h6-8H,1-5H3,(H2,19,20)
InChIKeyQADNICOPONYGOT-UHFFFAOYSA-N
XLogP2.62
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.13
LogP ≤ 52.62
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 3-(trifluoromethyl)-5-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The IUPAC name of 3-(trifluoromethyl)-5-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (CID 123919722) is 3-(trifluoromethyl)-5-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.
What is the SMILES notation for 3-(trifluoromethyl)-5-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The canonical SMILES for 3-(trifluoromethyl)-5-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is CC(C)C1(C)OB(c2cnc(N)c(C(F)(F)F)c2)OC1(C)C.
What is the InChIKey of 3-(trifluoromethyl)-5-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The InChIKey is QADNICOPONYGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BF3N2O2/c1-8(2)13(5)12(3,4)21-15(22-13)9-6-10(14(16,17)18)11(19)20-7-9/h6-8H,1-5H3,(H2,19,20).
What are the key properties of 3-(trifluoromethyl)-5-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
3-(trifluoromethyl)-5-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine has a molecular weight of 316.13 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-5-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is sourced from PubChem (CID 123919722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).