[1-[2-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-3,3-dimethylbutyl]piperidin-4-yl]methanamine

C19H36BFN2O2 — CID 171112516

IUPAC[1-[2-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-3,3-dimethylbutyl]piperidin-4-yl]methanamine
SMILESCC(C)(C)C(CN1CCC(CN)CC1)=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H36BFN2O2/c1-17(2,3)15(13-23-10-8-14(12-22)9-11-23)16(21)20-24-18(4,5)19(6,7)25-20/h14H,8-13,22H2,1-7H3
InChIKeyMASPJPFMMYRMHI-UHFFFAOYSA-N
MW354.32 g/mol
LogP3.56
Rot. Bonds4

About [1-[2-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-3,3-dimethylbutyl]piperidin-4-yl]methanamine

[1-[2-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-3,3-dimethylbutyl]piperidin-4-yl]methanamine (PubChem CID 171112516) has the molecular formula C19H36BFN2O2 and a molecular weight of 354.32 g/mol. Its IUPAC name is [1-[2-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-3,3-dimethylbutyl]piperidin-4-yl]methanamine.

Molecular Properties

Compound Name[1-[2-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-3,3-dimethylbutyl]piperidin-4-yl]methanamine
PubChem CID171112516
Molecular FormulaC19H36BFN2O2
Molecular Weight354.32 g/mol
Exact Mass354.29
IUPAC Name[1-[2-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-3,3-dimethylbutyl]piperidin-4-yl]methanamine
SMILESCC(C)(C)C(CN1CCC(CN)CC1)=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H36BFN2O2/c1-17(2,3)15(13-23-10-8-14(12-22)9-11-23)16(21)20-24-18(4,5)19(6,7)25-20/h14H,8-13,22H2,1-7H3
InChIKeyMASPJPFMMYRMHI-UHFFFAOYSA-N
XLogP3.56
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [1-[2-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-3,3-dimethylbutyl]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

Related Compounds

CID 171112391
CID 171112391
CID 171112416
CID 171112416
CID 171112447
CID 171112447
CID 171114008
CID 171114008
CID 171114021
CID 171114021

Frequently Asked Questions

What is the IUPAC name of [1-[2-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-3,3-dimethylbutyl]piperidin-4-yl]methanamine?
The IUPAC name of [1-[2-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-3,3-dimethylbutyl]piperidin-4-yl]methanamine (CID 171112516) is [1-[2-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-3,3-dimethylbutyl]piperidin-4-yl]methanamine.
What is the SMILES notation for [1-[2-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-3,3-dimethylbutyl]piperidin-4-yl]methanamine?
The canonical SMILES for [1-[2-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-3,3-dimethylbutyl]piperidin-4-yl]methanamine is CC(C)(C)C(CN1CCC(CN)CC1)=C(F)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of [1-[2-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-3,3-dimethylbutyl]piperidin-4-yl]methanamine?
The InChIKey is MASPJPFMMYRMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36BFN2O2/c1-17(2,3)15(13-23-10-8-14(12-22)9-11-23)16(21)20-24-18(4,5)19(6,7)25-20/h14H,8-13,22H2,1-7H3.
What are the key properties of [1-[2-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-3,3-dimethylbutyl]piperidin-4-yl]methanamine?
[1-[2-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-3,3-dimethylbutyl]piperidin-4-yl]methanamine has a molecular weight of 354.32 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-3,3-dimethylbutyl]piperidin-4-yl]methanamine is sourced from PubChem (CID 171112516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).