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

C13H23BFNO2 — CID 171112388

IUPAC4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-3-methylpiperidine
SMILESCC1CNCCC1=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H23BFNO2/c1-9-8-16-7-6-10(9)11(15)14-17-12(2,3)13(4,5)18-14/h9,16H,6-8H2,1-5H3
InChIKeyBHNNTWSWOJFDKO-UHFFFAOYSA-N
MW255.14 g/mol
LogP2.47
Rot. Bonds1

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

4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-3-methylpiperidine (PubChem CID 171112388) has the molecular formula C13H23BFNO2 and a molecular weight of 255.14 g/mol. Its IUPAC name is 4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-3-methylpiperidine.

Molecular Properties

Compound Name4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-3-methylpiperidine
PubChem CID171112388
Molecular FormulaC13H23BFNO2
Molecular Weight255.14 g/mol
Exact Mass255.18
IUPAC Name4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-3-methylpiperidine
SMILESCC1CNCCC1=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H23BFNO2/c1-9-8-16-7-6-10(9)11(15)14-17-12(2,3)13(4,5)18-14/h9,16H,6-8H2,1-5H3
InChIKeyBHNNTWSWOJFDKO-UHFFFAOYSA-N
XLogP2.47
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.14
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-3-methylpiperidine?
The IUPAC name of 4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-3-methylpiperidine (CID 171112388) is 4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-3-methylpiperidine.
What is the SMILES notation for 4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-3-methylpiperidine?
The canonical SMILES for 4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-3-methylpiperidine is CC1CNCCC1=C(F)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-3-methylpiperidine?
The InChIKey is BHNNTWSWOJFDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BFNO2/c1-9-8-16-7-6-10(9)11(15)14-17-12(2,3)13(4,5)18-14/h9,16H,6-8H2,1-5H3.
What are the key properties of 4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-3-methylpiperidine?
4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-3-methylpiperidine has a molecular weight of 255.14 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-3-methylpiperidine is sourced from PubChem (CID 171112388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).