2-bromo-6-[4-[2-(3-fluoro-4-formylphenoxy)ethyl]piperidin-1-yl]benzaldehyde;methanamine

C22H26BrFN2O3 — CID 178055615

IUPAC2-bromo-6-[4-[2-(3-fluoro-4-formylphenoxy)ethyl]piperidin-1-yl]benzaldehyde;methanamine
SMILESCN.O=Cc1ccc(OCCC2CCN(c3cccc(Br)c3C=O)CC2)cc1F
InChIInChI=1S/C21H21BrFNO3.CH5N/c22-19-2-1-3-21(18(19)14-26)24-9-6-15(7-10-24)8-11-27-17-5-4-16(13-25)20(23)12-17;1-2/h1-5,12-15H,6-11H2;2H2,1H3
InChIKeyODXRVOFSNIRCCA-UHFFFAOYSA-N
MW465.36 g/mol
LogP4.47
Rot. Bonds7

About 2-bromo-6-[4-[2-(3-fluoro-4-formylphenoxy)ethyl]piperidin-1-yl]benzaldehyde;methanamine

2-bromo-6-[4-[2-(3-fluoro-4-formylphenoxy)ethyl]piperidin-1-yl]benzaldehyde;methanamine (PubChem CID 178055615) has the molecular formula C22H26BrFN2O3 and a molecular weight of 465.36 g/mol. Its IUPAC name is 2-bromo-6-[4-[2-(3-fluoro-4-formylphenoxy)ethyl]piperidin-1-yl]benzaldehyde;methanamine.

Molecular Properties

Compound Name2-bromo-6-[4-[2-(3-fluoro-4-formylphenoxy)ethyl]piperidin-1-yl]benzaldehyde;methanamine
PubChem CID178055615
Molecular FormulaC22H26BrFN2O3
Molecular Weight465.36 g/mol
Exact Mass464.11
IUPAC Name2-bromo-6-[4-[2-(3-fluoro-4-formylphenoxy)ethyl]piperidin-1-yl]benzaldehyde;methanamine
SMILESCN.O=Cc1ccc(OCCC2CCN(c3cccc(Br)c3C=O)CC2)cc1F
InChIInChI=1S/C21H21BrFNO3.CH5N/c22-19-2-1-3-21(18(19)14-26)24-9-6-15(7-10-24)8-11-27-17-5-4-16(13-25)20(23)12-17;1-2/h1-5,12-15H,6-11H2;2H2,1H3
InChIKeyODXRVOFSNIRCCA-UHFFFAOYSA-N
XLogP4.47
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.36
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[4-[2-(3-fluoro-4-formylphenoxy)ethyl]piperidin-1-yl]benzaldehyde;methanamine?
The IUPAC name of 2-bromo-6-[4-[2-(3-fluoro-4-formylphenoxy)ethyl]piperidin-1-yl]benzaldehyde;methanamine (CID 178055615) is 2-bromo-6-[4-[2-(3-fluoro-4-formylphenoxy)ethyl]piperidin-1-yl]benzaldehyde;methanamine.
What is the SMILES notation for 2-bromo-6-[4-[2-(3-fluoro-4-formylphenoxy)ethyl]piperidin-1-yl]benzaldehyde;methanamine?
The canonical SMILES for 2-bromo-6-[4-[2-(3-fluoro-4-formylphenoxy)ethyl]piperidin-1-yl]benzaldehyde;methanamine is CN.O=Cc1ccc(OCCC2CCN(c3cccc(Br)c3C=O)CC2)cc1F.
What is the InChIKey of 2-bromo-6-[4-[2-(3-fluoro-4-formylphenoxy)ethyl]piperidin-1-yl]benzaldehyde;methanamine?
The InChIKey is ODXRVOFSNIRCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrFNO3.CH5N/c22-19-2-1-3-21(18(19)14-26)24-9-6-15(7-10-24)8-11-27-17-5-4-16(13-25)20(23)12-17;1-2/h1-5,12-15H,6-11H2;2H2,1H3.
What are the key properties of 2-bromo-6-[4-[2-(3-fluoro-4-formylphenoxy)ethyl]piperidin-1-yl]benzaldehyde;methanamine?
2-bromo-6-[4-[2-(3-fluoro-4-formylphenoxy)ethyl]piperidin-1-yl]benzaldehyde;methanamine has a molecular weight of 465.36 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[4-[2-(3-fluoro-4-formylphenoxy)ethyl]piperidin-1-yl]benzaldehyde;methanamine is sourced from PubChem (CID 178055615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).