1-[1,3-benzodioxol-5-yl-[3-(trifluoromethyl)phenyl]methyl]piperazine

C19H19F3N2O2 — CID 4022492

IUPAC1-[1,3-benzodioxol-5-yl-[3-(trifluoromethyl)phenyl]methyl]piperazine
SMILESFC(F)(F)c1cccc(C(c2ccc3c(c2)OCO3)N2CCNCC2)c1
InChIInChI=1S/C19H19F3N2O2/c20-19(21,22)15-3-1-2-13(10-15)18(24-8-6-23-7-9-24)14-4-5-16-17(11-14)26-12-25-16/h1-5,10-11,18,23H,6-9,12H2
InChIKeyFYSRKYQUUKRKHR-UHFFFAOYSA-N
MW364.37 g/mol
LogP3.43
Rot. Bonds3

About 1-[1,3-benzodioxol-5-yl-[3-(trifluoromethyl)phenyl]methyl]piperazine

1-[1,3-benzodioxol-5-yl-[3-(trifluoromethyl)phenyl]methyl]piperazine (PubChem CID 4022492) has the molecular formula C19H19F3N2O2 and a molecular weight of 364.37 g/mol. Its IUPAC name is 1-[1,3-benzodioxol-5-yl-[3-(trifluoromethyl)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-[1,3-benzodioxol-5-yl-[3-(trifluoromethyl)phenyl]methyl]piperazine
PubChem CID4022492
Molecular FormulaC19H19F3N2O2
Molecular Weight364.37 g/mol
Exact Mass364.14
IUPAC Name1-[1,3-benzodioxol-5-yl-[3-(trifluoromethyl)phenyl]methyl]piperazine
SMILESFC(F)(F)c1cccc(C(c2ccc3c(c2)OCO3)N2CCNCC2)c1
InChIInChI=1S/C19H19F3N2O2/c20-19(21,22)15-3-1-2-13(10-15)18(24-8-6-23-7-9-24)14-4-5-16-17(11-14)26-12-25-16/h1-5,10-11,18,23H,6-9,12H2
InChIKeyFYSRKYQUUKRKHR-UHFFFAOYSA-N
XLogP3.43
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1,3-benzodioxol-5-yl-[2-(trifluoromethyl)phenyl]methyl]piperazine
CID 3275679
1-[(4-fluorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 4646092
1-[(R)-1,3-benzodioxol-5-yl-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171297109
1-[(3-bromophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 3259924
1-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171181589
1-[(R)-thiophen-3-yl-[3-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
CID 171179883
1-[furan-2-yl-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3250165
1-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]piperazine
CID 92754709
1-[(2,5-dimethyl-1H-pyrrol-3-yl)-[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 174548914
1-[1,3-benzodioxol-5-yl-(4-ethoxyphenyl)methyl]piperazine
CID 3927305
1-[(5-ethylthiophen-2-yl)-[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 4271045
1-[1,3-benzodioxol-5-yl-(3-ethoxyphenyl)methyl]-1,4-diazepane
CID 3832556

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-benzodioxol-5-yl-[3-(trifluoromethyl)phenyl]methyl]piperazine?
The IUPAC name of 1-[1,3-benzodioxol-5-yl-[3-(trifluoromethyl)phenyl]methyl]piperazine (CID 4022492) is 1-[1,3-benzodioxol-5-yl-[3-(trifluoromethyl)phenyl]methyl]piperazine.
What is the SMILES notation for 1-[1,3-benzodioxol-5-yl-[3-(trifluoromethyl)phenyl]methyl]piperazine?
The canonical SMILES for 1-[1,3-benzodioxol-5-yl-[3-(trifluoromethyl)phenyl]methyl]piperazine is FC(F)(F)c1cccc(C(c2ccc3c(c2)OCO3)N2CCNCC2)c1.
What is the InChIKey of 1-[1,3-benzodioxol-5-yl-[3-(trifluoromethyl)phenyl]methyl]piperazine?
The InChIKey is FYSRKYQUUKRKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O2/c20-19(21,22)15-3-1-2-13(10-15)18(24-8-6-23-7-9-24)14-4-5-16-17(11-14)26-12-25-16/h1-5,10-11,18,23H,6-9,12H2.
What are the key properties of 1-[1,3-benzodioxol-5-yl-[3-(trifluoromethyl)phenyl]methyl]piperazine?
1-[1,3-benzodioxol-5-yl-[3-(trifluoromethyl)phenyl]methyl]piperazine has a molecular weight of 364.37 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-benzodioxol-5-yl-[3-(trifluoromethyl)phenyl]methyl]piperazine is sourced from PubChem (CID 4022492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).