1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[3-[4-(trifluoromethyl)phenoxy]propyl]piperazine

C22H25F3N2O3 — CID 10180563

IUPAC1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[3-[4-(trifluoromethyl)phenoxy]propyl]piperazine
SMILESFC(F)(F)c1ccc(OCCCN2CCN(c3cccc4c3OCCO4)CC2)cc1
InChIInChI=1S/C22H25F3N2O3/c23-22(24,25)17-5-7-18(8-6-17)28-14-2-9-26-10-12-27(13-11-26)19-3-1-4-20-21(19)30-16-15-29-20/h1,3-8H,2,9-16H2
InChIKeyYVMKKPKSBHIWJH-UHFFFAOYSA-N
MW422.45 g/mol
LogP4.07
Rot. Bonds6

About 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[3-[4-(trifluoromethyl)phenoxy]propyl]piperazine

1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[3-[4-(trifluoromethyl)phenoxy]propyl]piperazine (PubChem CID 10180563) has the molecular formula C22H25F3N2O3 and a molecular weight of 422.45 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[3-[4-(trifluoromethyl)phenoxy]propyl]piperazine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[3-[4-(trifluoromethyl)phenoxy]propyl]piperazine
PubChem CID10180563
Molecular FormulaC22H25F3N2O3
Molecular Weight422.45 g/mol
Exact Mass422.18
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[3-[4-(trifluoromethyl)phenoxy]propyl]piperazine
SMILESFC(F)(F)c1ccc(OCCCN2CCN(c3cccc4c3OCCO4)CC2)cc1
InChIInChI=1S/C22H25F3N2O3/c23-22(24,25)17-5-7-18(8-6-17)28-14-2-9-26-10-12-27(13-11-26)19-3-1-4-20-21(19)30-16-15-29-20/h1,3-8H,2,9-16H2
InChIKeyYVMKKPKSBHIWJH-UHFFFAOYSA-N
XLogP4.07
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Eltoprazine
CID 65853
1-(2,3-Dihydro-1,4-benzodioxin-5-yl)-4-(2,3-dihydro-1H-inden-2-yl)piperazine
CID 132787
Eltoprazine hydrochloride
CID 3025067
Piperazine, 1-(3,4-dimethoxyphenethyl)-4-(o-ethoxyphenyl)-
CID 121102
S 14489
CID 182595
1-Biphenyl-3-ylmethyl-4-(2,3-dihydro-benzo[1,4]dioxin-5-yl)-piperazine
CID 9932051
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]piperazine
CID 9998873
1-[3-(7-Bicyclo[4.2.0]octa-1,3,5-trienyl)propyl]-4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazine
CID 10338821
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[3-(2,3-dihydro-1H-inden-1-yl)propyl]piperazine
CID 10385009
4-(Benzodioxan-5-yl)-1-[2-(ind-1-en-1-yl)-ethyl]-piperazine
CID 10451312
(1R,2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-5-fluoro-2,3-dihydro-1H-inden-1-ol
CID 11143175
1-(3-Ethoxy-4-methoxybenzyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 1067896

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[3-[4-(trifluoromethyl)phenoxy]propyl]piperazine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[3-[4-(trifluoromethyl)phenoxy]propyl]piperazine (CID 10180563) is 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[3-[4-(trifluoromethyl)phenoxy]propyl]piperazine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[3-[4-(trifluoromethyl)phenoxy]propyl]piperazine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[3-[4-(trifluoromethyl)phenoxy]propyl]piperazine is FC(F)(F)c1ccc(OCCCN2CCN(c3cccc4c3OCCO4)CC2)cc1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[3-[4-(trifluoromethyl)phenoxy]propyl]piperazine?
The InChIKey is YVMKKPKSBHIWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O3/c23-22(24,25)17-5-7-18(8-6-17)28-14-2-9-26-10-12-27(13-11-26)19-3-1-4-20-21(19)30-16-15-29-20/h1,3-8H,2,9-16H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[3-[4-(trifluoromethyl)phenoxy]propyl]piperazine?
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[3-[4-(trifluoromethyl)phenoxy]propyl]piperazine has a molecular weight of 422.45 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[3-[4-(trifluoromethyl)phenoxy]propyl]piperazine is sourced from PubChem (CID 10180563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).