[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]azanium

C19H24FN3O2+2 — CID 9079129

IUPAC[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]azanium
SMILES[NH3+]C[C@@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H22FN3O2/c20-15-2-4-16(5-3-15)22-7-9-23(10-8-22)17(12-21)14-1-6-18-19(11-14)25-13-24-18/h1-6,11,17H,7-10,12-13,21H2/p+2/t17-/m0/s1
InChIKeyJTLXXHKTFZZZSV-KRWDZBQOSA-P
MW345.42 g/mol
LogP0.24
Rot. Bonds4

About [(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]azanium

[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]azanium (PubChem CID 9079129) has the molecular formula C19H24FN3O2+2 and a molecular weight of 345.42 g/mol. Its IUPAC name is [(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]azanium.

Molecular Properties

Compound Name[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]azanium
PubChem CID9079129
Molecular FormulaC19H24FN3O2+2
Molecular Weight345.42 g/mol
Exact Mass345.18
IUPAC Name[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]azanium
SMILES[NH3+]C[C@@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H22FN3O2/c20-15-2-4-16(5-3-15)22-7-9-23(10-8-22)17(12-21)14-1-6-18-19(11-14)25-13-24-18/h1-6,11,17H,7-10,12-13,21H2/p+2/t17-/m0/s1
InChIKeyJTLXXHKTFZZZSV-KRWDZBQOSA-P
XLogP0.24
TPSA53.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]azanium with MolForge

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Related Compounds

[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]azanium
CID 9079135
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]propanamide
CID 7177924
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]methanesulfonamide
CID 7178033
methyl N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]carbamate
CID 7177996
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-fluorobenzamide
CID 7285695
1-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)propyl]piperidin-4-amine
CID 166397220
(1S)-1-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethanol
CID 8005106
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-fluorobenzenesulfonamide
CID 30674112
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 2479284
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-4-fluorobenzamide
CID 7285932
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]ethyl]cyclopropanecarboxamide
CID 7178014
1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(4-fluorophenyl)piperazine;hydrochloride
CID 53329789

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]azanium?
The IUPAC name of [(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]azanium (CID 9079129) is [(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]azanium.
What is the SMILES notation for [(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]azanium?
The canonical SMILES for [(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]azanium is [NH3+]C[C@@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of [(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]azanium?
The InChIKey is JTLXXHKTFZZZSV-KRWDZBQOSA-P. The full InChI is InChI=1S/C19H22FN3O2/c20-15-2-4-16(5-3-15)22-7-9-23(10-8-22)17(12-21)14-1-6-18-19(11-14)25-13-24-18/h1-6,11,17H,7-10,12-13,21H2/p+2/t17-/m0/s1.
What are the key properties of [(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]azanium?
[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]azanium has a molecular weight of 345.42 g/mol, XLogP of 0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]azanium is sourced from PubChem (CID 9079129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).