[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone

C20H18BrF3N2O3 — CID 112829031

IUPAC[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1)N1CCN(Cc2cc3c(cc2Br)OCO3)CC1
InChIInChI=1S/C20H18BrF3N2O3/c21-16-10-18-17(28-12-29-18)9-14(16)11-25-4-6-26(7-5-25)19(27)13-2-1-3-15(8-13)20(22,23)24/h1-3,8-10H,4-7,11-12H2
InChIKeyMDQAHIQPPHHRAE-UHFFFAOYSA-N
MW471.27 g/mol
LogP4.15
Rot. Bonds3

About [4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone

[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 112829031) has the molecular formula C20H18BrF3N2O3 and a molecular weight of 471.27 g/mol. Its IUPAC name is [4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID112829031
Molecular FormulaC20H18BrF3N2O3
Molecular Weight471.27 g/mol
Exact Mass470.05
IUPAC Name[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1)N1CCN(Cc2cc3c(cc2Br)OCO3)CC1
InChIInChI=1S/C20H18BrF3N2O3/c21-16-10-18-17(28-12-29-18)9-14(16)11-25-4-6-26(7-5-25)19(27)13-2-1-3-15(8-13)20(22,23)24/h1-3,8-10H,4-7,11-12H2
InChIKeyMDQAHIQPPHHRAE-UHFFFAOYSA-N
XLogP4.15
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.27
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 112829031) is [4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone is O=C(c1cccc(C(F)(F)F)c1)N1CCN(Cc2cc3c(cc2Br)OCO3)CC1.
What is the InChIKey of [4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is MDQAHIQPPHHRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrF3N2O3/c21-16-10-18-17(28-12-29-18)9-14(16)11-25-4-6-26(7-5-25)19(27)13-2-1-3-15(8-13)20(22,23)24/h1-3,8-10H,4-7,11-12H2.
What are the key properties of [4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 471.27 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 112829031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).