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

C20H29BFNO2 — CID 171113364

IUPAC1-benzyl-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-3-methylpiperidine
SMILESCC1CN(Cc2ccccc2)CCC1=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H29BFNO2/c1-15-13-23(14-16-9-7-6-8-10-16)12-11-17(15)18(22)21-24-19(2,3)20(4,5)25-21/h6-10,15H,11-14H2,1-5H3
InChIKeyYXVTYEFOMJDOAV-UHFFFAOYSA-N
MW345.27 g/mol
LogP4.38
Rot. Bonds3

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

1-benzyl-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-3-methylpiperidine (PubChem CID 171113364) has the molecular formula C20H29BFNO2 and a molecular weight of 345.27 g/mol. Its IUPAC name is 1-benzyl-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-3-methylpiperidine.

Molecular Properties

Compound Name1-benzyl-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-3-methylpiperidine
PubChem CID171113364
Molecular FormulaC20H29BFNO2
Molecular Weight345.27 g/mol
Exact Mass345.23
IUPAC Name1-benzyl-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-3-methylpiperidine
SMILESCC1CN(Cc2ccccc2)CCC1=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H29BFNO2/c1-15-13-23(14-16-9-7-6-8-10-16)12-11-17(15)18(22)21-24-19(2,3)20(4,5)25-21/h6-10,15H,11-14H2,1-5H3
InChIKeyYXVTYEFOMJDOAV-UHFFFAOYSA-N
XLogP4.38
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.27
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine
CID 171111962
1-benzyl-3-methylpiperidin-4-one
CID 560965
1-benzyl-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine;hydrochloride
CID 146049485
1-benzyl-4-[(4-fluorophenyl)methylidene]-3-methylpiperidine
CID 69121840
(3S,5R)-1-benzyl-3,5-dimethylpiperidine-4,4-diol
CID 143088563
(3R,4S)-1-benzyl-4-methylpiperidine-3,4-diol
CID 69059860
1-benzyl-3-methylpiperidine
CID 2794856
(3R)-1-benzyl-3-methylpyrrolidine;propane
CID 159003320
(3aR,4R,8R,8aR)-6-benzyl-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]azepine-4,8-diol
CID 10424474
1-benzyl-3-methyl-4-phenylpiperidin-4-ol
CID 3829784
methyl (3S,4S)-1-benzyl-3,4-dimethylpyrrolidine-3-carboxylate
CID 135055291
(3R,5R)-1-benzyl-3,5-dimethylpiperidin-4-one
CID 56828035

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-3-methylpiperidine?
The IUPAC name of 1-benzyl-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-3-methylpiperidine (CID 171113364) is 1-benzyl-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-3-methylpiperidine.
What is the SMILES notation for 1-benzyl-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-3-methylpiperidine?
The canonical SMILES for 1-benzyl-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-3-methylpiperidine is CC1CN(Cc2ccccc2)CCC1=C(F)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 1-benzyl-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-3-methylpiperidine?
The InChIKey is YXVTYEFOMJDOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BFNO2/c1-15-13-23(14-16-9-7-6-8-10-16)12-11-17(15)18(22)21-24-19(2,3)20(4,5)25-21/h6-10,15H,11-14H2,1-5H3.
What are the key properties of 1-benzyl-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-3-methylpiperidine?
1-benzyl-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-3-methylpiperidine has a molecular weight of 345.27 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-3-methylpiperidine is sourced from PubChem (CID 171113364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).