2-fluoro-6-piperidin-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C17H26BFN2O2 — CID 150417842

IUPAC2-fluoro-6-piperidin-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC1(C)OB(c2ccc(N3CCCCC3)c(N)c2F)OC1(C)C
InChIInChI=1S/C17H26BFN2O2/c1-16(2)17(3,4)23-18(22-16)12-8-9-13(15(20)14(12)19)21-10-6-5-7-11-21/h8-9H,5-7,10-11,20H2,1-4H3
InChIKeyHHDQLLRAOYFIQJ-UHFFFAOYSA-N
MW320.22 g/mol
LogP2.70
Rot. Bonds2

About 2-fluoro-6-piperidin-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

2-fluoro-6-piperidin-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 150417842) has the molecular formula C17H26BFN2O2 and a molecular weight of 320.22 g/mol. Its IUPAC name is 2-fluoro-6-piperidin-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound Name2-fluoro-6-piperidin-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID150417842
Molecular FormulaC17H26BFN2O2
Molecular Weight320.22 g/mol
Exact Mass320.21
IUPAC Name2-fluoro-6-piperidin-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC1(C)OB(c2ccc(N3CCCCC3)c(N)c2F)OC1(C)C
InChIInChI=1S/C17H26BFN2O2/c1-16(2)17(3,4)23-18(22-16)12-8-9-13(15(20)14(12)19)21-10-6-5-7-11-21/h8-9H,5-7,10-11,20H2,1-4H3
InChIKeyHHDQLLRAOYFIQJ-UHFFFAOYSA-N
XLogP2.70
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-fluoro-6-piperidin-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-piperidin-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of 2-fluoro-6-piperidin-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 150417842) is 2-fluoro-6-piperidin-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for 2-fluoro-6-piperidin-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for 2-fluoro-6-piperidin-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CC1(C)OB(c2ccc(N3CCCCC3)c(N)c2F)OC1(C)C.
What is the InChIKey of 2-fluoro-6-piperidin-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is HHDQLLRAOYFIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BFN2O2/c1-16(2)17(3,4)23-18(22-16)12-8-9-13(15(20)14(12)19)21-10-6-5-7-11-21/h8-9H,5-7,10-11,20H2,1-4H3.
What are the key properties of 2-fluoro-6-piperidin-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
2-fluoro-6-piperidin-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 320.22 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-piperidin-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 150417842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).