3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzonitrile

C18H18BF3N4O2 — CID 123495851

About 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzonitrile

3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzonitrile (PubChem CID 123495851) has the molecular formula C18H18BF3N4O2 and a molecular weight of 390.17 g/mol. Its IUPAC name is 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

• Compound Name: 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzonitrile
• PubChem CID: 123495851
• Molecular Formula: C18H18BF3N4O2
• Molecular Weight: 390.17 g/mol
• Exact Mass: 390.15
• IUPAC Name: 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzonitrile
• SMILES: CC1(C)OB(c2cc(C#N)cc(Nc3nccc(C(F)(F)F)n3)c2)OC1(C)C
• InChI: InChI=1S/C18H18BF3N4O2/c1-16(2)17(3,4)28-19(27-16)12-7-11(10-23)8-13(9-12)25-15-24-6-5-14(26-15)18(20,21)22/h5-9H,1-4H3,(H,24,25,26)
• InChIKey: SKFWXQWZFMQLLW-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 80.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.17
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzonitrile?

The IUPAC name of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzonitrile (CID 123495851) is 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzonitrile.

What is the SMILES notation for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzonitrile?

The canonical SMILES for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzonitrile is CC1(C)OB(c2cc(C#N)cc(Nc3nccc(C(F)(F)F)n3)c2)OC1(C)C.

What is the InChIKey of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzonitrile?

The InChIKey is SKFWXQWZFMQLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BF3N4O2/c1-16(2)17(3,4)28-19(27-16)12-7-11(10-23)8-13(9-12)25-15-24-6-5-14(26-15)18(20,21)22/h5-9H,1-4H3,(H,24,25,26).

What are the key properties of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzonitrile?

3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 390.17 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 123495851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).