3-[[1-(2,6-difluoro-4-methylphenyl)piperidin-4-yl]methoxy]-2-(methylaminomethyl)benzaldehyde

C22H26F2N2O2 — CID 137382831

IUPAC3-[[1-(2,6-difluoro-4-methylphenyl)piperidin-4-yl]methoxy]-2-(methylaminomethyl)benzaldehyde
SMILESCNCc1c(C=O)cccc1OCC1CCN(c2c(F)cc(C)cc2F)CC1
InChIInChI=1S/C22H26F2N2O2/c1-15-10-19(23)22(20(24)11-15)26-8-6-16(7-9-26)14-28-21-5-3-4-17(13-27)18(21)12-25-2/h3-5,10-11,13,16,25H,6-9,12,14H2,1-2H3
InChIKeyCKLCEOGPOYMDQF-UHFFFAOYSA-N
MW388.46 g/mol
LogP4.10
Rot. Bonds7

About 3-[[1-(2,6-difluoro-4-methylphenyl)piperidin-4-yl]methoxy]-2-(methylaminomethyl)benzaldehyde

3-[[1-(2,6-difluoro-4-methylphenyl)piperidin-4-yl]methoxy]-2-(methylaminomethyl)benzaldehyde (PubChem CID 137382831) has the molecular formula C22H26F2N2O2 and a molecular weight of 388.46 g/mol. Its IUPAC name is 3-[[1-(2,6-difluoro-4-methylphenyl)piperidin-4-yl]methoxy]-2-(methylaminomethyl)benzaldehyde.

Molecular Properties

Compound Name3-[[1-(2,6-difluoro-4-methylphenyl)piperidin-4-yl]methoxy]-2-(methylaminomethyl)benzaldehyde
PubChem CID137382831
Molecular FormulaC22H26F2N2O2
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Name3-[[1-(2,6-difluoro-4-methylphenyl)piperidin-4-yl]methoxy]-2-(methylaminomethyl)benzaldehyde
SMILESCNCc1c(C=O)cccc1OCC1CCN(c2c(F)cc(C)cc2F)CC1
InChIInChI=1S/C22H26F2N2O2/c1-15-10-19(23)22(20(24)11-15)26-8-6-16(7-9-26)14-28-21-5-3-4-17(13-27)18(21)12-25-2/h3-5,10-11,13,16,25H,6-9,12,14H2,1-2H3
InChIKeyCKLCEOGPOYMDQF-UHFFFAOYSA-N
XLogP4.10
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2,6-difluoro-4-methylphenyl)piperidin-4-yl]methoxy]-2-(methylaminomethyl)benzaldehyde?
The IUPAC name of 3-[[1-(2,6-difluoro-4-methylphenyl)piperidin-4-yl]methoxy]-2-(methylaminomethyl)benzaldehyde (CID 137382831) is 3-[[1-(2,6-difluoro-4-methylphenyl)piperidin-4-yl]methoxy]-2-(methylaminomethyl)benzaldehyde.
What is the SMILES notation for 3-[[1-(2,6-difluoro-4-methylphenyl)piperidin-4-yl]methoxy]-2-(methylaminomethyl)benzaldehyde?
The canonical SMILES for 3-[[1-(2,6-difluoro-4-methylphenyl)piperidin-4-yl]methoxy]-2-(methylaminomethyl)benzaldehyde is CNCc1c(C=O)cccc1OCC1CCN(c2c(F)cc(C)cc2F)CC1.
What is the InChIKey of 3-[[1-(2,6-difluoro-4-methylphenyl)piperidin-4-yl]methoxy]-2-(methylaminomethyl)benzaldehyde?
The InChIKey is CKLCEOGPOYMDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N2O2/c1-15-10-19(23)22(20(24)11-15)26-8-6-16(7-9-26)14-28-21-5-3-4-17(13-27)18(21)12-25-2/h3-5,10-11,13,16,25H,6-9,12,14H2,1-2H3.
What are the key properties of 3-[[1-(2,6-difluoro-4-methylphenyl)piperidin-4-yl]methoxy]-2-(methylaminomethyl)benzaldehyde?
3-[[1-(2,6-difluoro-4-methylphenyl)piperidin-4-yl]methoxy]-2-(methylaminomethyl)benzaldehyde has a molecular weight of 388.46 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2,6-difluoro-4-methylphenyl)piperidin-4-yl]methoxy]-2-(methylaminomethyl)benzaldehyde is sourced from PubChem (CID 137382831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).