2-[2-[[1-(2,6-difluoro-4-methylphenyl)piperidin-4-yl]methoxy]-5-fluorophenyl]acetaldehyde

C21H22F3NO2 — CID 170089604

IUPAC2-[2-[[1-(2,6-difluoro-4-methylphenyl)piperidin-4-yl]methoxy]-5-fluorophenyl]acetaldehyde
SMILESCc1cc(F)c(N2CCC(COc3ccc(F)cc3CC=O)CC2)c(F)c1
InChIInChI=1S/C21H22F3NO2/c1-14-10-18(23)21(19(24)11-14)25-7-4-15(5-8-25)13-27-20-3-2-17(22)12-16(20)6-9-26/h2-3,9-12,15H,4-8,13H2,1H3
InChIKeyGIGBHCPQOXFXSI-UHFFFAOYSA-N
MW377.41 g/mol
LogP4.45
Rot. Bonds6

About 2-[2-[[1-(2,6-difluoro-4-methylphenyl)piperidin-4-yl]methoxy]-5-fluorophenyl]acetaldehyde

2-[2-[[1-(2,6-difluoro-4-methylphenyl)piperidin-4-yl]methoxy]-5-fluorophenyl]acetaldehyde (PubChem CID 170089604) has the molecular formula C21H22F3NO2 and a molecular weight of 377.41 g/mol. Its IUPAC name is 2-[2-[[1-(2,6-difluoro-4-methylphenyl)piperidin-4-yl]methoxy]-5-fluorophenyl]acetaldehyde.

Molecular Properties

Compound Name2-[2-[[1-(2,6-difluoro-4-methylphenyl)piperidin-4-yl]methoxy]-5-fluorophenyl]acetaldehyde
PubChem CID170089604
Molecular FormulaC21H22F3NO2
Molecular Weight377.41 g/mol
Exact Mass377.16
IUPAC Name2-[2-[[1-(2,6-difluoro-4-methylphenyl)piperidin-4-yl]methoxy]-5-fluorophenyl]acetaldehyde
SMILESCc1cc(F)c(N2CCC(COc3ccc(F)cc3CC=O)CC2)c(F)c1
InChIInChI=1S/C21H22F3NO2/c1-14-10-18(23)21(19(24)11-14)25-7-4-15(5-8-25)13-27-20-3-2-17(22)12-16(20)6-9-26/h2-3,9-12,15H,4-8,13H2,1H3
InChIKeyGIGBHCPQOXFXSI-UHFFFAOYSA-N
XLogP4.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[1-(2,6-difluoro-4-methylphenyl)piperidin-4-yl]methoxy]-2-(methylaminomethyl)benzaldehyde
CID 137382831
2-(2-ethoxy-5-fluorophenyl)acetaldehyde
CID 83876013
8-[[1-(2,6-difluoro-4-methylphenyl)piperidin-4-yl]methoxy]-2-methoxyquinoxaline
CID 137382694
2-(2-butoxy-5-fluorophenyl)acetaldehyde
CID 122648996
N-[5-[[1-(2,6-difluoro-4-methylphenyl)piperidin-4-yl]methoxy]-2-methylphenyl]-2-phenylacetamide
CID 170089296
2-(chloromethyl)-1-(cyclohexylmethoxy)-4-fluorobenzene
CID 107698926
N-[[2-(cyclopropylmethoxy)-5-fluorophenyl]methyl]-2-methylpropan-2-amine
CID 107696527
[2-(cyclohexylmethoxy)-5-fluorophenyl]methanol
CID 107698568
4-(cyclopropylmethoxy)-3-fluorobenzaldehyde
CID 20794858
2-(cyclopropylmethoxy)-4-fluoro-1-methylbenzene;propane
CID 162532018
N'-[(Z)-2-[[1-(2,6-difluoro-4-methylphenyl)piperidin-4-yl]methoxy]prop-1-enyl]-4-methyl-N-[(E)-prop-1-enyl]benzenecarboximidamide
CID 137382834
4-[(4-chloro-2-ethylphenoxy)methyl]-1-methylpiperidine;ethane
CID 143666320

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-(2,6-difluoro-4-methylphenyl)piperidin-4-yl]methoxy]-5-fluorophenyl]acetaldehyde?
The IUPAC name of 2-[2-[[1-(2,6-difluoro-4-methylphenyl)piperidin-4-yl]methoxy]-5-fluorophenyl]acetaldehyde (CID 170089604) is 2-[2-[[1-(2,6-difluoro-4-methylphenyl)piperidin-4-yl]methoxy]-5-fluorophenyl]acetaldehyde.
What is the SMILES notation for 2-[2-[[1-(2,6-difluoro-4-methylphenyl)piperidin-4-yl]methoxy]-5-fluorophenyl]acetaldehyde?
The canonical SMILES for 2-[2-[[1-(2,6-difluoro-4-methylphenyl)piperidin-4-yl]methoxy]-5-fluorophenyl]acetaldehyde is Cc1cc(F)c(N2CCC(COc3ccc(F)cc3CC=O)CC2)c(F)c1.
What is the InChIKey of 2-[2-[[1-(2,6-difluoro-4-methylphenyl)piperidin-4-yl]methoxy]-5-fluorophenyl]acetaldehyde?
The InChIKey is GIGBHCPQOXFXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO2/c1-14-10-18(23)21(19(24)11-14)25-7-4-15(5-8-25)13-27-20-3-2-17(22)12-16(20)6-9-26/h2-3,9-12,15H,4-8,13H2,1H3.
What are the key properties of 2-[2-[[1-(2,6-difluoro-4-methylphenyl)piperidin-4-yl]methoxy]-5-fluorophenyl]acetaldehyde?
2-[2-[[1-(2,6-difluoro-4-methylphenyl)piperidin-4-yl]methoxy]-5-fluorophenyl]acetaldehyde has a molecular weight of 377.41 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-(2,6-difluoro-4-methylphenyl)piperidin-4-yl]methoxy]-5-fluorophenyl]acetaldehyde is sourced from PubChem (CID 170089604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).