1-(1,3-benzodioxol-5-ylmethyl)piperazine;1-[3-(trifluoromethyl)phenyl]piperazine

C23H29F3N4O2 — CID 69265323

IUPAC1-(1,3-benzodioxol-5-ylmethyl)piperazine;1-[3-(trifluoromethyl)phenyl]piperazine
SMILESFC(F)(F)c1cccc(N2CCNCC2)c1.c1cc2c(cc1CN1CCNCC1)OCO2
InChIInChI=1S/C12H16N2O2.C11H13F3N2/c1-2-11-12(16-9-15-11)7-10(1)8-14-5-3-13-4-6-14;12-11(13,14)9-2-1-3-10(8-9)16-6-4-15-5-7-16/h1-2,7,13H,3-6,8-9H2;1-3,8,15H,4-7H2
InChIKeyQUSGPJKQWIHPBF-UHFFFAOYSA-N
MW450.51 g/mol
LogP2.94
Rot. Bonds3

About 1-(1,3-benzodioxol-5-ylmethyl)piperazine;1-[3-(trifluoromethyl)phenyl]piperazine

1-(1,3-benzodioxol-5-ylmethyl)piperazine;1-[3-(trifluoromethyl)phenyl]piperazine (PubChem CID 69265323) has the molecular formula C23H29F3N4O2 and a molecular weight of 450.51 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)piperazine;1-[3-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)piperazine;1-[3-(trifluoromethyl)phenyl]piperazine
PubChem CID69265323
Molecular FormulaC23H29F3N4O2
Molecular Weight450.51 g/mol
Exact Mass450.22
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)piperazine;1-[3-(trifluoromethyl)phenyl]piperazine
SMILESFC(F)(F)c1cccc(N2CCNCC2)c1.c1cc2c(cc1CN1CCNCC1)OCO2
InChIInChI=1S/C12H16N2O2.C11H13F3N2/c1-2-11-12(16-9-15-11)7-10(1)8-14-5-3-13-4-6-14;12-11(13,14)9-2-1-3-10(8-9)16-6-4-15-5-7-16/h1-2,7,13H,3-6,8-9H2;1-3,8,15H,4-7H2
InChIKeyQUSGPJKQWIHPBF-UHFFFAOYSA-N
XLogP2.94
TPSA49.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[3-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 13458726
1-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 18761081
formaldehyde;1-[3-(trifluoromethyl)phenyl]piperazine
CID 159253416
1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane;hydrochloride
CID 119906053
1-(1,3-benzodioxol-5-ylmethyl)-6-(trifluoromethyl)-1,4-diazepane
CID 103372030
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 117087710
1-[1,3-benzodioxol-5-yl-[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 4022492
3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 1311669
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)piperazine
CID 791218
1-[3-(1,1-difluoroethyl)phenyl]piperazine;hydrochloride
CID 131731751
N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 87621176

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)piperazine;1-[3-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)piperazine;1-[3-(trifluoromethyl)phenyl]piperazine (CID 69265323) is 1-(1,3-benzodioxol-5-ylmethyl)piperazine;1-[3-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)piperazine;1-[3-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)piperazine;1-[3-(trifluoromethyl)phenyl]piperazine is FC(F)(F)c1cccc(N2CCNCC2)c1.c1cc2c(cc1CN1CCNCC1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)piperazine;1-[3-(trifluoromethyl)phenyl]piperazine?
The InChIKey is QUSGPJKQWIHPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2.C11H13F3N2/c1-2-11-12(16-9-15-11)7-10(1)8-14-5-3-13-4-6-14;12-11(13,14)9-2-1-3-10(8-9)16-6-4-15-5-7-16/h1-2,7,13H,3-6,8-9H2;1-3,8,15H,4-7H2.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)piperazine;1-[3-(trifluoromethyl)phenyl]piperazine?
1-(1,3-benzodioxol-5-ylmethyl)piperazine;1-[3-(trifluoromethyl)phenyl]piperazine has a molecular weight of 450.51 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)piperazine;1-[3-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 69265323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).