2-[3-cyclohexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)azetidin-1-yl]-6-(trifluoromethyl)pyridine

C21H30BF3N2O2 — CID 138963791

IUPAC2-[3-cyclohexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)azetidin-1-yl]-6-(trifluoromethyl)pyridine
SMILESCC1(C)OB(C2(C3CCCCC3)CN(c3cccc(C(F)(F)F)n3)C2)OC1(C)C
InChIInChI=1S/C21H30BF3N2O2/c1-18(2)19(3,4)29-22(28-18)20(15-9-6-5-7-10-15)13-27(14-20)17-12-8-11-16(26-17)21(23,24)25/h8,11-12,15H,5-7,9-10,13-14H2,1-4H3
InChIKeyKYCONYOQMNQGAK-UHFFFAOYSA-N
MW410.29 g/mol
LogP5.33
Rot. Bonds3

About 2-[3-cyclohexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)azetidin-1-yl]-6-(trifluoromethyl)pyridine

2-[3-cyclohexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)azetidin-1-yl]-6-(trifluoromethyl)pyridine (PubChem CID 138963791) has the molecular formula C21H30BF3N2O2 and a molecular weight of 410.29 g/mol. Its IUPAC name is 2-[3-cyclohexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)azetidin-1-yl]-6-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[3-cyclohexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)azetidin-1-yl]-6-(trifluoromethyl)pyridine
PubChem CID138963791
Molecular FormulaC21H30BF3N2O2
Molecular Weight410.29 g/mol
Exact Mass410.24
IUPAC Name2-[3-cyclohexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)azetidin-1-yl]-6-(trifluoromethyl)pyridine
SMILESCC1(C)OB(C2(C3CCCCC3)CN(c3cccc(C(F)(F)F)n3)C2)OC1(C)C
InChIInChI=1S/C21H30BF3N2O2/c1-18(2)19(3,4)29-22(28-18)20(15-9-6-5-7-10-15)13-27(14-20)17-12-8-11-16(26-17)21(23,24)25/h8,11-12,15H,5-7,9-10,13-14H2,1-4H3
InChIKeyKYCONYOQMNQGAK-UHFFFAOYSA-N
XLogP5.33
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.29
LogP ≤ 55.33
H-Bond Donors ≤ 50
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 2-[3-cyclohexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)azetidin-1-yl]-6-(trifluoromethyl)pyridine?
The IUPAC name of 2-[3-cyclohexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)azetidin-1-yl]-6-(trifluoromethyl)pyridine (CID 138963791) is 2-[3-cyclohexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)azetidin-1-yl]-6-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[3-cyclohexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)azetidin-1-yl]-6-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[3-cyclohexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)azetidin-1-yl]-6-(trifluoromethyl)pyridine is CC1(C)OB(C2(C3CCCCC3)CN(c3cccc(C(F)(F)F)n3)C2)OC1(C)C.
What is the InChIKey of 2-[3-cyclohexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)azetidin-1-yl]-6-(trifluoromethyl)pyridine?
The InChIKey is KYCONYOQMNQGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BF3N2O2/c1-18(2)19(3,4)29-22(28-18)20(15-9-6-5-7-10-15)13-27(14-20)17-12-8-11-16(26-17)21(23,24)25/h8,11-12,15H,5-7,9-10,13-14H2,1-4H3.
What are the key properties of 2-[3-cyclohexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)azetidin-1-yl]-6-(trifluoromethyl)pyridine?
2-[3-cyclohexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)azetidin-1-yl]-6-(trifluoromethyl)pyridine has a molecular weight of 410.29 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyclohexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)azetidin-1-yl]-6-(trifluoromethyl)pyridine is sourced from PubChem (CID 138963791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).