1-(4-phenylbutyl)-4-[3-(trifluoromethyl)phenyl]piperazine

C21H25F3N2 — CID 15723885

IUPAC1-(4-phenylbutyl)-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESFC(F)(F)c1cccc(N2CCN(CCCCc3ccccc3)CC2)c1
InChIInChI=1S/C21H25F3N2/c22-21(23,24)19-10-6-11-20(17-19)26-15-13-25(14-16-26)12-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,10-11,17H,4-5,9,12-16H2
InChIKeyDCDOFEWPXKNFQY-UHFFFAOYSA-N
MW362.44 g/mol
LogP4.85
Rot. Bonds6

About 1-(4-phenylbutyl)-4-[3-(trifluoromethyl)phenyl]piperazine

1-(4-phenylbutyl)-4-[3-(trifluoromethyl)phenyl]piperazine (PubChem CID 15723885) has the molecular formula C21H25F3N2 and a molecular weight of 362.44 g/mol. Its IUPAC name is 1-(4-phenylbutyl)-4-[3-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-(4-phenylbutyl)-4-[3-(trifluoromethyl)phenyl]piperazine
PubChem CID15723885
Molecular FormulaC21H25F3N2
Molecular Weight362.44 g/mol
Exact Mass362.20
IUPAC Name1-(4-phenylbutyl)-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESFC(F)(F)c1cccc(N2CCN(CCCCc3ccccc3)CC2)c1
InChIInChI=1S/C21H25F3N2/c22-21(23,24)19-10-6-11-20(17-19)26-15-13-25(14-16-26)12-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,10-11,17H,4-5,9,12-16H2
InChIKeyDCDOFEWPXKNFQY-UHFFFAOYSA-N
XLogP4.85
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylbutyl)-4-[3-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 1-(4-phenylbutyl)-4-[3-(trifluoromethyl)phenyl]piperazine (CID 15723885) is 1-(4-phenylbutyl)-4-[3-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 1-(4-phenylbutyl)-4-[3-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-(4-phenylbutyl)-4-[3-(trifluoromethyl)phenyl]piperazine is FC(F)(F)c1cccc(N2CCN(CCCCc3ccccc3)CC2)c1.
What is the InChIKey of 1-(4-phenylbutyl)-4-[3-(trifluoromethyl)phenyl]piperazine?
The InChIKey is DCDOFEWPXKNFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2/c22-21(23,24)19-10-6-11-20(17-19)26-15-13-25(14-16-26)12-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,10-11,17H,4-5,9,12-16H2.
What are the key properties of 1-(4-phenylbutyl)-4-[3-(trifluoromethyl)phenyl]piperazine?
1-(4-phenylbutyl)-4-[3-(trifluoromethyl)phenyl]piperazine has a molecular weight of 362.44 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylbutyl)-4-[3-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 15723885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).