1-benzyl-4-[3-[3-(trifluoromethyl)phenoxy]propyl]piperazine-1,4-diium

C21H27F3N2O+2 — CID 2231663

IUPAC1-benzyl-4-[3-[3-(trifluoromethyl)phenoxy]propyl]piperazine-1,4-diium
SMILESFC(F)(F)c1cccc(OCCC[NH+]2CC[NH+](Cc3ccccc3)CC2)c1
InChIInChI=1S/C21H25F3N2O/c22-21(23,24)19-8-4-9-20(16-19)27-15-5-10-25-11-13-26(14-12-25)17-18-6-2-1-3-7-18/h1-4,6-9,16H,5,10-15,17H2/p+2
InChIKeyLMWWEPAWBSJXMQ-UHFFFAOYSA-P
MW380.45 g/mol
LogP1.46
Rot. Bonds7

About 1-benzyl-4-[3-[3-(trifluoromethyl)phenoxy]propyl]piperazine-1,4-diium

1-benzyl-4-[3-[3-(trifluoromethyl)phenoxy]propyl]piperazine-1,4-diium (PubChem CID 2231663) has the molecular formula C21H27F3N2O+2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 1-benzyl-4-[3-[3-(trifluoromethyl)phenoxy]propyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-benzyl-4-[3-[3-(trifluoromethyl)phenoxy]propyl]piperazine-1,4-diium
PubChem CID2231663
Molecular FormulaC21H27F3N2O+2
Molecular Weight380.45 g/mol
Exact Mass380.21
IUPAC Name1-benzyl-4-[3-[3-(trifluoromethyl)phenoxy]propyl]piperazine-1,4-diium
SMILESFC(F)(F)c1cccc(OCCC[NH+]2CC[NH+](Cc3ccccc3)CC2)c1
InChIInChI=1S/C21H25F3N2O/c22-21(23,24)19-8-4-9-20(16-19)27-15-5-10-25-11-13-26(14-12-25)17-18-6-2-1-3-7-18/h1-4,6-9,16H,5,10-15,17H2/p+2
InChIKeyLMWWEPAWBSJXMQ-UHFFFAOYSA-P
XLogP1.46
TPSA18.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(trifluoromethyl)-3-[3-[3-(trifluoromethyl)phenoxy]propoxy]benzene
CID 2766200
N-benzyl-4-[3-(trifluoromethyl)phenoxy]butan-1-amine
CID 18176646
3-[3-(trifluoromethyl)phenoxy]propan-1-ol
CID 67274409
4-[3-(trifluoromethyl)phenoxy]butanal
CID 175942247
N-[2-[3-(trifluoromethyl)phenoxy]ethyl]aniline
CID 62597659
1-[(3-phenoxyphenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium
CID 7344717
4-benzyl-1-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperidine
CID 23294464
N-benzyl-2-[3-(trifluoromethyl)phenoxy]ethanamine;oxalic acid
CID 16614040
3-[2-[3-(trifluoromethyl)phenoxy]ethoxy]aniline
CID 43366096
1-(3,3-dimethylbutoxy)-3-(trifluoromethyl)benzene
CID 58044614
1-ethoxy-4-[2-[3-(trifluoromethyl)phenoxy]ethoxy]benzene
CID 2283088
2-phenyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]ethanesulfonamide
CID 30867214

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[3-[3-(trifluoromethyl)phenoxy]propyl]piperazine-1,4-diium?
The IUPAC name of 1-benzyl-4-[3-[3-(trifluoromethyl)phenoxy]propyl]piperazine-1,4-diium (CID 2231663) is 1-benzyl-4-[3-[3-(trifluoromethyl)phenoxy]propyl]piperazine-1,4-diium.
What is the SMILES notation for 1-benzyl-4-[3-[3-(trifluoromethyl)phenoxy]propyl]piperazine-1,4-diium?
The canonical SMILES for 1-benzyl-4-[3-[3-(trifluoromethyl)phenoxy]propyl]piperazine-1,4-diium is FC(F)(F)c1cccc(OCCC[NH+]2CC[NH+](Cc3ccccc3)CC2)c1.
What is the InChIKey of 1-benzyl-4-[3-[3-(trifluoromethyl)phenoxy]propyl]piperazine-1,4-diium?
The InChIKey is LMWWEPAWBSJXMQ-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H25F3N2O/c22-21(23,24)19-8-4-9-20(16-19)27-15-5-10-25-11-13-26(14-12-25)17-18-6-2-1-3-7-18/h1-4,6-9,16H,5,10-15,17H2/p+2.
What are the key properties of 1-benzyl-4-[3-[3-(trifluoromethyl)phenoxy]propyl]piperazine-1,4-diium?
1-benzyl-4-[3-[3-(trifluoromethyl)phenoxy]propyl]piperazine-1,4-diium has a molecular weight of 380.45 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[3-[3-(trifluoromethyl)phenoxy]propyl]piperazine-1,4-diium is sourced from PubChem (CID 2231663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).