3-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]propoxy]phthalaldehyde

C23H24F3NO4 — CID 166701165

IUPAC3-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]propoxy]phthalaldehyde
SMILESO=Cc1cccc(OCCCN2CCC(c3ccccc3OC(F)(F)F)CC2)c1C=O
InChIInChI=1S/C23H24F3NO4/c24-23(25,26)31-22-7-2-1-6-19(22)17-9-12-27(13-10-17)11-4-14-30-21-8-3-5-18(15-28)20(21)16-29/h1-3,5-8,15-17H,4,9-14H2
InChIKeyIWARDPGDGMTYRQ-UHFFFAOYSA-N
MW435.44 g/mol
LogP4.86
Rot. Bonds9

About 3-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]propoxy]phthalaldehyde

3-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]propoxy]phthalaldehyde (PubChem CID 166701165) has the molecular formula C23H24F3NO4 and a molecular weight of 435.44 g/mol. Its IUPAC name is 3-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]propoxy]phthalaldehyde.

Molecular Properties

Compound Name3-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]propoxy]phthalaldehyde
PubChem CID166701165
Molecular FormulaC23H24F3NO4
Molecular Weight435.44 g/mol
Exact Mass435.17
IUPAC Name3-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]propoxy]phthalaldehyde
SMILESO=Cc1cccc(OCCCN2CCC(c3ccccc3OC(F)(F)F)CC2)c1C=O
InChIInChI=1S/C23H24F3NO4/c24-23(25,26)31-22-7-2-1-6-19(22)17-9-12-27(13-10-17)11-4-14-30-21-8-3-5-18(15-28)20(21)16-29/h1-3,5-8,15-17H,4,9-14H2
InChIKeyIWARDPGDGMTYRQ-UHFFFAOYSA-N
XLogP4.86
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[4-(3-chlorophenyl)piperidin-1-yl]propoxy]phthalaldehyde
CID 166701436
4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1-propylpiperidine
CID 11702233
2-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]pyrimidine
CID 174787817
2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]benzaldehyde
CID 7379356
4-[2-(trifluoromethoxy)phenyl]piperidine
CID 58808055
3-[2-[3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one
CID 139825746
2-formyl-6-(trifluoromethoxy)benzoic acid
CID 86042749
4-[2-(trifluoromethoxy)phenyl]azepane
CID 83262241
1-[5-[1-(5-aminopentyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 66581410
2-[4-(2-formylphenoxy)butoxy]benzaldehyde
CID 3090117
[2-fluoro-3-[1-(2-methoxyethyl)piperidin-4-yl]phenyl] trifluoromethanesulfonate
CID 57447969
2,2-difluoro-N-[3-[4-(2-methylphenyl)piperidin-1-yl]propyl]-2-phenylacetamide
CID 141092517

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]propoxy]phthalaldehyde?
The IUPAC name of 3-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]propoxy]phthalaldehyde (CID 166701165) is 3-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]propoxy]phthalaldehyde.
What is the SMILES notation for 3-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]propoxy]phthalaldehyde?
The canonical SMILES for 3-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]propoxy]phthalaldehyde is O=Cc1cccc(OCCCN2CCC(c3ccccc3OC(F)(F)F)CC2)c1C=O.
What is the InChIKey of 3-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]propoxy]phthalaldehyde?
The InChIKey is IWARDPGDGMTYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3NO4/c24-23(25,26)31-22-7-2-1-6-19(22)17-9-12-27(13-10-17)11-4-14-30-21-8-3-5-18(15-28)20(21)16-29/h1-3,5-8,15-17H,4,9-14H2.
What are the key properties of 3-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]propoxy]phthalaldehyde?
3-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]propoxy]phthalaldehyde has a molecular weight of 435.44 g/mol, XLogP of 4.86, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]propoxy]phthalaldehyde is sourced from PubChem (CID 166701165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).