1-[2-ethoxy-2-(4-nitrophenyl)ethyl]-4-(3-fluorophenyl)piperidine

C21H25FN2O3 — CID 90966965

IUPAC1-[2-ethoxy-2-(4-nitrophenyl)ethyl]-4-(3-fluorophenyl)piperidine
SMILESCCOC(CN1CCC(c2cccc(F)c2)CC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H25FN2O3/c1-2-27-21(17-6-8-20(9-7-17)24(25)26)15-23-12-10-16(11-13-23)18-4-3-5-19(22)14-18/h3-9,14,16,21H,2,10-13,15H2,1H3
InChIKeyCAYMZCRPMNMEQC-UHFFFAOYSA-N
MW372.44 g/mol
LogP4.69
Rot. Bonds7

About 1-[2-ethoxy-2-(4-nitrophenyl)ethyl]-4-(3-fluorophenyl)piperidine

1-[2-ethoxy-2-(4-nitrophenyl)ethyl]-4-(3-fluorophenyl)piperidine (PubChem CID 90966965) has the molecular formula C21H25FN2O3 and a molecular weight of 372.44 g/mol. Its IUPAC name is 1-[2-ethoxy-2-(4-nitrophenyl)ethyl]-4-(3-fluorophenyl)piperidine.

Molecular Properties

Compound Name1-[2-ethoxy-2-(4-nitrophenyl)ethyl]-4-(3-fluorophenyl)piperidine
PubChem CID90966965
Molecular FormulaC21H25FN2O3
Molecular Weight372.44 g/mol
Exact Mass372.18
IUPAC Name1-[2-ethoxy-2-(4-nitrophenyl)ethyl]-4-(3-fluorophenyl)piperidine
SMILESCCOC(CN1CCC(c2cccc(F)c2)CC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H25FN2O3/c1-2-27-21(17-6-8-20(9-7-17)24(25)26)15-23-12-10-16(11-13-23)18-4-3-5-19(22)14-18/h3-9,14,16,21H,2,10-13,15H2,1H3
InChIKeyCAYMZCRPMNMEQC-UHFFFAOYSA-N
XLogP4.69
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-ethoxy-2-(4-nitrophenyl)ethyl]-4-(3-fluorophenyl)piperidine?
The IUPAC name of 1-[2-ethoxy-2-(4-nitrophenyl)ethyl]-4-(3-fluorophenyl)piperidine (CID 90966965) is 1-[2-ethoxy-2-(4-nitrophenyl)ethyl]-4-(3-fluorophenyl)piperidine.
What is the SMILES notation for 1-[2-ethoxy-2-(4-nitrophenyl)ethyl]-4-(3-fluorophenyl)piperidine?
The canonical SMILES for 1-[2-ethoxy-2-(4-nitrophenyl)ethyl]-4-(3-fluorophenyl)piperidine is CCOC(CN1CCC(c2cccc(F)c2)CC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[2-ethoxy-2-(4-nitrophenyl)ethyl]-4-(3-fluorophenyl)piperidine?
The InChIKey is CAYMZCRPMNMEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O3/c1-2-27-21(17-6-8-20(9-7-17)24(25)26)15-23-12-10-16(11-13-23)18-4-3-5-19(22)14-18/h3-9,14,16,21H,2,10-13,15H2,1H3.
What are the key properties of 1-[2-ethoxy-2-(4-nitrophenyl)ethyl]-4-(3-fluorophenyl)piperidine?
1-[2-ethoxy-2-(4-nitrophenyl)ethyl]-4-(3-fluorophenyl)piperidine has a molecular weight of 372.44 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethoxy-2-(4-nitrophenyl)ethyl]-4-(3-fluorophenyl)piperidine is sourced from PubChem (CID 90966965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).