3-[3-(4-methyl-4-phenoxypiperidin-1-yl)-2-(trifluoromethyl)phenyl]propanal

C22H24F3NO2 — CID 121418344

IUPAC3-[3-(4-methyl-4-phenoxypiperidin-1-yl)-2-(trifluoromethyl)phenyl]propanal
SMILESCC1(Oc2ccccc2)CCN(c2cccc(CCC=O)c2C(F)(F)F)CC1
InChIInChI=1S/C22H24F3NO2/c1-21(28-18-9-3-2-4-10-18)12-14-26(15-13-21)19-11-5-7-17(8-6-16-27)20(19)22(23,24)25/h2-5,7,9-11,16H,6,8,12-15H2,1H3
InChIKeyHPWOGDFRKXGNOH-UHFFFAOYSA-N
MW391.43 g/mol
LogP5.27
Rot. Bonds6

About 3-[3-(4-methyl-4-phenoxypiperidin-1-yl)-2-(trifluoromethyl)phenyl]propanal

3-[3-(4-methyl-4-phenoxypiperidin-1-yl)-2-(trifluoromethyl)phenyl]propanal (PubChem CID 121418344) has the molecular formula C22H24F3NO2 and a molecular weight of 391.43 g/mol. Its IUPAC name is 3-[3-(4-methyl-4-phenoxypiperidin-1-yl)-2-(trifluoromethyl)phenyl]propanal.

Molecular Properties

Compound Name3-[3-(4-methyl-4-phenoxypiperidin-1-yl)-2-(trifluoromethyl)phenyl]propanal
PubChem CID121418344
Molecular FormulaC22H24F3NO2
Molecular Weight391.43 g/mol
Exact Mass391.18
IUPAC Name3-[3-(4-methyl-4-phenoxypiperidin-1-yl)-2-(trifluoromethyl)phenyl]propanal
SMILESCC1(Oc2ccccc2)CCN(c2cccc(CCC=O)c2C(F)(F)F)CC1
InChIInChI=1S/C22H24F3NO2/c1-21(28-18-9-3-2-4-10-18)12-14-26(15-13-21)19-11-5-7-17(8-6-16-27)20(19)22(23,24)25/h2-5,7,9-11,16H,6,8,12-15H2,1H3
InChIKeyHPWOGDFRKXGNOH-UHFFFAOYSA-N
XLogP5.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.43
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[3-(4-methyl-4-phenoxypiperidin-1-yl)-2-(trifluoromethyl)phenyl]propanal?
The IUPAC name of 3-[3-(4-methyl-4-phenoxypiperidin-1-yl)-2-(trifluoromethyl)phenyl]propanal (CID 121418344) is 3-[3-(4-methyl-4-phenoxypiperidin-1-yl)-2-(trifluoromethyl)phenyl]propanal.
What is the SMILES notation for 3-[3-(4-methyl-4-phenoxypiperidin-1-yl)-2-(trifluoromethyl)phenyl]propanal?
The canonical SMILES for 3-[3-(4-methyl-4-phenoxypiperidin-1-yl)-2-(trifluoromethyl)phenyl]propanal is CC1(Oc2ccccc2)CCN(c2cccc(CCC=O)c2C(F)(F)F)CC1.
What is the InChIKey of 3-[3-(4-methyl-4-phenoxypiperidin-1-yl)-2-(trifluoromethyl)phenyl]propanal?
The InChIKey is HPWOGDFRKXGNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO2/c1-21(28-18-9-3-2-4-10-18)12-14-26(15-13-21)19-11-5-7-17(8-6-16-27)20(19)22(23,24)25/h2-5,7,9-11,16H,6,8,12-15H2,1H3.
What are the key properties of 3-[3-(4-methyl-4-phenoxypiperidin-1-yl)-2-(trifluoromethyl)phenyl]propanal?
3-[3-(4-methyl-4-phenoxypiperidin-1-yl)-2-(trifluoromethyl)phenyl]propanal has a molecular weight of 391.43 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methyl-4-phenoxypiperidin-1-yl)-2-(trifluoromethyl)phenyl]propanal is sourced from PubChem (CID 121418344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).