2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2-fluorophenyl)ethanol

C20H23FN2O3 — CID 51113622

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2-fluorophenyl)ethanol
SMILESOC(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccccc1F
InChIInChI=1S/C20H23FN2O3/c21-17-4-2-1-3-16(17)18(24)13-23-9-7-22(8-10-23)12-15-5-6-19-20(11-15)26-14-25-19/h1-6,11,18,24H,7-10,12-14H2
InChIKeyGCMZZRKITHCFMD-UHFFFAOYSA-N
MW358.41 g/mol
LogP2.41
Rot. Bonds5

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2-fluorophenyl)ethanol

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2-fluorophenyl)ethanol (PubChem CID 51113622) has the molecular formula C20H23FN2O3 and a molecular weight of 358.41 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2-fluorophenyl)ethanol.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2-fluorophenyl)ethanol
PubChem CID51113622
Molecular FormulaC20H23FN2O3
Molecular Weight358.41 g/mol
Exact Mass358.17
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2-fluorophenyl)ethanol
SMILESOC(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccccc1F
InChIInChI=1S/C20H23FN2O3/c21-17-4-2-1-3-16(17)18(24)13-23-9-7-22(8-10-23)12-15-5-6-19-20(11-15)26-14-25-19/h1-6,11,18,24H,7-10,12-14H2
InChIKeyGCMZZRKITHCFMD-UHFFFAOYSA-N
XLogP2.41
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(aziridin-1-yl)-1-(2-fluorophenyl)ethanol
CID 82125307
(1S)-1-(2-fluorophenyl)-2-[4-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]ethanol
CID 34179618
1-(1,3-benzodioxol-5-ylmethyl)-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid
CID 17368579
(1S)-1-(2-fluorophenyl)-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanol
CID 34187761
1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypiperazine
CID 130380752
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propan-2-amine
CID 22689438
(1R)-2-[4-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-1-phenylethanol
CID 95319125
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1,3-benzodioxol-5-yloxy)propan-2-ol
CID 2884916
1-(1,3-benzodioxol-5-ylmethyl)-4-[3-(2-fluorophenyl)-3-(3-propan-2-ylphenoxy)propyl]piperazine
CID 46068902
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-fluorophenyl)-2-oxoacetamide
CID 44892087
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide
CID 8559413
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 2147889

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2-fluorophenyl)ethanol?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2-fluorophenyl)ethanol (CID 51113622) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2-fluorophenyl)ethanol.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2-fluorophenyl)ethanol?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2-fluorophenyl)ethanol is OC(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccccc1F.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2-fluorophenyl)ethanol?
The InChIKey is GCMZZRKITHCFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O3/c21-17-4-2-1-3-16(17)18(24)13-23-9-7-22(8-10-23)12-15-5-6-19-20(11-15)26-14-25-19/h1-6,11,18,24H,7-10,12-14H2.
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2-fluorophenyl)ethanol?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2-fluorophenyl)ethanol has a molecular weight of 358.41 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2-fluorophenyl)ethanol is sourced from PubChem (CID 51113622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).