1-[3-(4-nitrophenoxy)propyl]-4-[3-(trifluoromethyl)phenyl]piperazine;dihydrochloride

C20H24Cl2F3N3O3 — CID 3069161

IUPAC1-[3-(4-nitrophenoxy)propyl]-4-[3-(trifluoromethyl)phenyl]piperazine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1ccc(OCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C20H22F3N3O3.2ClH/c21-20(22,23)16-3-1-4-18(15-16)25-12-10-24(11-13-25)9-2-14-29-19-7-5-17(6-8-19)26(27)28;;/h1,3-8,15H,2,9-14H2;2*1H
InChIKeyZQEKSUCLCPXSBW-UHFFFAOYSA-N
MW482.33 g/mol
LogP5.05
Rot. Bonds7

About 1-[3-(4-nitrophenoxy)propyl]-4-[3-(trifluoromethyl)phenyl]piperazine;dihydrochloride

1-[3-(4-nitrophenoxy)propyl]-4-[3-(trifluoromethyl)phenyl]piperazine;dihydrochloride (PubChem CID 3069161) has the molecular formula C20H24Cl2F3N3O3 and a molecular weight of 482.33 g/mol. Its IUPAC name is 1-[3-(4-nitrophenoxy)propyl]-4-[3-(trifluoromethyl)phenyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[3-(4-nitrophenoxy)propyl]-4-[3-(trifluoromethyl)phenyl]piperazine;dihydrochloride
PubChem CID3069161
Molecular FormulaC20H24Cl2F3N3O3
Molecular Weight482.33 g/mol
Exact Mass481.11
IUPAC Name1-[3-(4-nitrophenoxy)propyl]-4-[3-(trifluoromethyl)phenyl]piperazine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1ccc(OCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C20H22F3N3O3.2ClH/c21-20(22,23)16-3-1-4-18(15-16)25-12-10-24(11-13-25)9-2-14-29-19-7-5-17(6-8-19)26(27)28;;/h1,3-8,15H,2,9-14H2;2*1H
InChIKeyZQEKSUCLCPXSBW-UHFFFAOYSA-N
XLogP5.05
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.33
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Acetamide, N-(4-(3-(4-(3-(trifluoromethyl)phenyl)-1-piperazinyl)propoxy)phenyl)-
CID 55424
1-(4-Fluoro-benzyl)-4-(4-nitro-phenoxymethyl)-piperidine
CID 10831286
1-[2-(4-Nitrophenoxy)ethyl]-4-(4-nitrophenyl)piperazine
CID 44328121
1-Benzyl-4-[(4-nitrophenoxy)methyl]piperidine;hydrochloride
CID 45265089
1-[[3-[(3-Nitrophenyl)methoxy]phenyl]methyl]piperidine
CID 45280875
1-[[4-[(3-Nitrophenyl)methoxy]phenyl]methyl]piperidine
CID 45280876
4-[[3-[(3-Nitrophenyl)methoxy]phenyl]methyl]morpholine
CID 45280880
4-[4-(3-Nitrobenzyl)oxybenzyl]morpholine
CID 45280881
N-(2-fluoroethyl)-N-[2-(4-nitrophenoxy)ethyl]-2-(4-nitrophenyl)ethanamine
CID 122181598
N-methyl-4-(4-nitrophenoxy)-N-[(4-nitrophenyl)methyl]butan-1-amine
CID 122181602
1-(7-Nitro-1,2,3,4-tetrahydroxanthen-4a-yl)piperidine
CID 615467
Piperidine, 1-methyl-4-(4-nitrophenoxy)-4-phenyl-
CID 3060390

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-nitrophenoxy)propyl]-4-[3-(trifluoromethyl)phenyl]piperazine;dihydrochloride?
The IUPAC name of 1-[3-(4-nitrophenoxy)propyl]-4-[3-(trifluoromethyl)phenyl]piperazine;dihydrochloride (CID 3069161) is 1-[3-(4-nitrophenoxy)propyl]-4-[3-(trifluoromethyl)phenyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[3-(4-nitrophenoxy)propyl]-4-[3-(trifluoromethyl)phenyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[3-(4-nitrophenoxy)propyl]-4-[3-(trifluoromethyl)phenyl]piperazine;dihydrochloride is Cl.Cl.O=[N+]([O-])c1ccc(OCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of 1-[3-(4-nitrophenoxy)propyl]-4-[3-(trifluoromethyl)phenyl]piperazine;dihydrochloride?
The InChIKey is ZQEKSUCLCPXSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O3.2ClH/c21-20(22,23)16-3-1-4-18(15-16)25-12-10-24(11-13-25)9-2-14-29-19-7-5-17(6-8-19)26(27)28;;/h1,3-8,15H,2,9-14H2;2*1H.
What are the key properties of 1-[3-(4-nitrophenoxy)propyl]-4-[3-(trifluoromethyl)phenyl]piperazine;dihydrochloride?
1-[3-(4-nitrophenoxy)propyl]-4-[3-(trifluoromethyl)phenyl]piperazine;dihydrochloride has a molecular weight of 482.33 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-nitrophenoxy)propyl]-4-[3-(trifluoromethyl)phenyl]piperazine;dihydrochloride is sourced from PubChem (CID 3069161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).