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

C16H30BFN2O2 — CID 171112416

IUPAC[1-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperidin-4-yl]methanamine
SMILESCC(CN1CCC(CN)CC1)=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H30BFN2O2/c1-12(11-20-8-6-13(10-19)7-9-20)14(18)17-21-15(2,3)16(4,5)22-17/h13H,6-11,19H2,1-5H3
InChIKeyYOPZAPMNYAFCTD-UHFFFAOYSA-N
MW312.24 g/mol
LogP2.53
Rot. Bonds4

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

[1-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperidin-4-yl]methanamine (PubChem CID 171112416) has the molecular formula C16H30BFN2O2 and a molecular weight of 312.24 g/mol. Its IUPAC name is [1-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperidin-4-yl]methanamine.

Molecular Properties

Compound Name[1-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperidin-4-yl]methanamine
PubChem CID171112416
Molecular FormulaC16H30BFN2O2
Molecular Weight312.24 g/mol
Exact Mass312.24
IUPAC Name[1-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperidin-4-yl]methanamine
SMILESCC(CN1CCC(CN)CC1)=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H30BFN2O2/c1-12(11-20-8-6-13(10-19)7-9-20)14(18)17-21-15(2,3)16(4,5)22-17/h13H,6-11,19H2,1-5H3
InChIKeyYOPZAPMNYAFCTD-UHFFFAOYSA-N
XLogP2.53
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [1-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperidin-4-yl]methanamine 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 [1-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperidin-4-yl]methanamine?
The IUPAC name of [1-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperidin-4-yl]methanamine (CID 171112416) is [1-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperidin-4-yl]methanamine.
What is the SMILES notation for [1-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperidin-4-yl]methanamine?
The canonical SMILES for [1-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperidin-4-yl]methanamine is CC(CN1CCC(CN)CC1)=C(F)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of [1-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperidin-4-yl]methanamine?
The InChIKey is YOPZAPMNYAFCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30BFN2O2/c1-12(11-20-8-6-13(10-19)7-9-20)14(18)17-21-15(2,3)16(4,5)22-17/h13H,6-11,19H2,1-5H3.
What are the key properties of [1-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperidin-4-yl]methanamine?
[1-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperidin-4-yl]methanamine has a molecular weight of 312.24 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperidin-4-yl]methanamine is sourced from PubChem (CID 171112416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).