1-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-propylpiperidine

C21H33BFNO2 — CID 113345825

IUPAC1-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-propylpiperidine
SMILESCCCC1CCCCN1Cc1ccc(F)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C21H33BFNO2/c1-6-9-17-10-7-8-13-24(17)15-16-11-12-19(23)18(14-16)22-25-20(2,3)21(4,5)26-22/h11-12,14,17H,6-10,13,15H2,1-5H3
InChIKeyOLTGBSJOMFIGKT-UHFFFAOYSA-N
MW361.31 g/mol
LogP4.28
Rot. Bonds5

About 1-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-propylpiperidine

1-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-propylpiperidine (PubChem CID 113345825) has the molecular formula C21H33BFNO2 and a molecular weight of 361.31 g/mol. Its IUPAC name is 1-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-propylpiperidine.

Molecular Properties

Compound Name1-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-propylpiperidine
PubChem CID113345825
Molecular FormulaC21H33BFNO2
Molecular Weight361.31 g/mol
Exact Mass361.26
IUPAC Name1-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-propylpiperidine
SMILESCCCC1CCCCN1Cc1ccc(F)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C21H33BFNO2/c1-6-9-17-10-7-8-13-24(17)15-16-11-12-19(23)18(14-16)22-25-20(2,3)21(4,5)26-22/h11-12,14,17H,6-10,13,15H2,1-5H3
InChIKeyOLTGBSJOMFIGKT-UHFFFAOYSA-N
XLogP4.28
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 54.28
H-Bond Donors ≤ 50
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 1-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-propylpiperidine?
The IUPAC name of 1-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-propylpiperidine (CID 113345825) is 1-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-propylpiperidine.
What is the SMILES notation for 1-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-propylpiperidine?
The canonical SMILES for 1-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-propylpiperidine is CCCC1CCCCN1Cc1ccc(F)c(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 1-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-propylpiperidine?
The InChIKey is OLTGBSJOMFIGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33BFNO2/c1-6-9-17-10-7-8-13-24(17)15-16-11-12-19(23)18(14-16)22-25-20(2,3)21(4,5)26-22/h11-12,14,17H,6-10,13,15H2,1-5H3.
What are the key properties of 1-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-propylpiperidine?
1-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-propylpiperidine has a molecular weight of 361.31 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-propylpiperidine is sourced from PubChem (CID 113345825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).