[1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)prop-2-enyl]piperidin-3-yl]methanamine

C16H27BF4N2O2 — CID 171112448

About [1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)prop-2-enyl]piperidin-3-yl]methanamine

[1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)prop-2-enyl]piperidin-3-yl]methanamine (PubChem CID 171112448) has the molecular formula C16H27BF4N2O2 and a molecular weight of 366.21 g/mol. Its IUPAC name is [1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)prop-2-enyl]piperidin-3-yl]methanamine.

Molecular Properties

• Compound Name: [1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)prop-2-enyl]piperidin-3-yl]methanamine
• PubChem CID: 171112448
• Molecular Formula: C16H27BF4N2O2
• Molecular Weight: 366.21 g/mol
• Exact Mass: 366.21
• IUPAC Name: [1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)prop-2-enyl]piperidin-3-yl]methanamine
• SMILES: CC1(C)OB(C(F)=C(CN2CCCC(CN)C2)C(F)(F)F)OC1(C)C
• InChI: InChI=1S/C16H27BF4N2O2/c1-14(2)15(3,4)25-17(24-14)13(18)12(16(19,20)21)10-23-7-5-6-11(8-22)9-23/h11H,5-10,22H2,1-4H3
• InChIKey: LFUOEUVGWPHJLM-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 47.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.21
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)prop-2-enyl]piperidin-3-yl]methanamine?

The IUPAC name of [1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)prop-2-enyl]piperidin-3-yl]methanamine (CID 171112448) is [1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)prop-2-enyl]piperidin-3-yl]methanamine.

What is the SMILES notation for [1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)prop-2-enyl]piperidin-3-yl]methanamine?

The canonical SMILES for [1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)prop-2-enyl]piperidin-3-yl]methanamine is CC1(C)OB(C(F)=C(CN2CCCC(CN)C2)C(F)(F)F)OC1(C)C.

What is the InChIKey of [1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)prop-2-enyl]piperidin-3-yl]methanamine?

The InChIKey is LFUOEUVGWPHJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BF4N2O2/c1-14(2)15(3,4)25-17(24-14)13(18)12(16(19,20)21)10-23-7-5-6-11(8-22)9-23/h11H,5-10,22H2,1-4H3.

What are the key properties of [1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)prop-2-enyl]piperidin-3-yl]methanamine?

[1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)prop-2-enyl]piperidin-3-yl]methanamine has a molecular weight of 366.21 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)prop-2-enyl]piperidin-3-yl]methanamine is sourced from PubChem (CID 171112448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).