1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol

C23H27F3N2O4 — CID 16807255

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
SMILESOC(COCC1COc2ccccc2O1)CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H27F3N2O4/c24-23(25,26)17-4-3-5-18(12-17)28-10-8-27(9-11-28)13-19(29)14-30-15-20-16-31-21-6-1-2-7-22(21)32-20/h1-7,12,19-20,29H,8-11,13-16H2
InChIKeyMBOPIIDHRNHUDB-UHFFFAOYSA-N
MW452.47 g/mol
LogP3.04
Rot. Bonds7

About 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol (PubChem CID 16807255) has the molecular formula C23H27F3N2O4 and a molecular weight of 452.47 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
PubChem CID16807255
Molecular FormulaC23H27F3N2O4
Molecular Weight452.47 g/mol
Exact Mass452.19
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
SMILESOC(COCC1COc2ccccc2O1)CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H27F3N2O4/c24-23(25,26)17-4-3-5-18(12-17)28-10-8-27(9-11-28)13-19(29)14-30-15-20-16-31-21-6-1-2-7-22(21)32-20/h1-7,12,19-20,29H,8-11,13-16H2
InChIKeyMBOPIIDHRNHUDB-UHFFFAOYSA-N
XLogP3.04
TPSA54.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol (CID 16807255) is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol is OC(COCC1COc2ccccc2O1)CN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol?
The InChIKey is MBOPIIDHRNHUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O4/c24-23(25,26)17-4-3-5-18(12-17)28-10-8-27(9-11-28)13-19(29)14-30-15-20-16-31-21-6-1-2-7-22(21)32-20/h1-7,12,19-20,29H,8-11,13-16H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol?
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol has a molecular weight of 452.47 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 16807255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).