3-phenylmethoxy-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propanal

C21H23F3N2O2 — CID 174562928

IUPAC3-phenylmethoxy-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propanal
SMILESO=CC(COCc1ccccc1)N1CCN(c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C21H23F3N2O2/c22-21(23,24)19-8-4-5-9-20(19)26-12-10-25(11-13-26)18(14-27)16-28-15-17-6-2-1-3-7-17/h1-9,14,18H,10-13,15-16H2
InChIKeyHMVOMBBLXBOIMD-UHFFFAOYSA-N
MW392.42 g/mol
LogP3.61
Rot. Bonds7

About 3-phenylmethoxy-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propanal

3-phenylmethoxy-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propanal (PubChem CID 174562928) has the molecular formula C21H23F3N2O2 and a molecular weight of 392.42 g/mol. Its IUPAC name is 3-phenylmethoxy-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propanal.

Molecular Properties

Compound Name3-phenylmethoxy-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propanal
PubChem CID174562928
Molecular FormulaC21H23F3N2O2
Molecular Weight392.42 g/mol
Exact Mass392.17
IUPAC Name3-phenylmethoxy-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propanal
SMILESO=CC(COCc1ccccc1)N1CCN(c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C21H23F3N2O2/c22-21(23,24)19-8-4-5-9-20(19)26-12-10-25(11-13-26)18(14-27)16-28-15-17-6-2-1-3-7-17/h1-9,14,18H,10-13,15-16H2
InChIKeyHMVOMBBLXBOIMD-UHFFFAOYSA-N
XLogP3.61
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 53.61
H-Bond Donors ≤ 50
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-phenylmethoxy-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propanal?
The IUPAC name of 3-phenylmethoxy-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propanal (CID 174562928) is 3-phenylmethoxy-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propanal.
What is the SMILES notation for 3-phenylmethoxy-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propanal?
The canonical SMILES for 3-phenylmethoxy-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propanal is O=CC(COCc1ccccc1)N1CCN(c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 3-phenylmethoxy-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propanal?
The InChIKey is HMVOMBBLXBOIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O2/c22-21(23,24)19-8-4-5-9-20(19)26-12-10-25(11-13-26)18(14-27)16-28-15-17-6-2-1-3-7-17/h1-9,14,18H,10-13,15-16H2.
What are the key properties of 3-phenylmethoxy-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propanal?
3-phenylmethoxy-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propanal has a molecular weight of 392.42 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylmethoxy-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propanal is sourced from PubChem (CID 174562928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).