[2-methoxy-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride

C15H21Cl2F3N2O3 — CID 171293552

IUPAC[2-methoxy-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride
SMILESCOc1cc([C@H](N2CCNCC2)C(F)(F)F)ccc1OC(C)=O.Cl.Cl
InChIInChI=1S/C15H19F3N2O3.2ClH/c1-10(21)23-12-4-3-11(9-13(12)22-2)14(15(16,17)18)20-7-5-19-6-8-20;;/h3-4,9,14,19H,5-8H2,1-2H3;2*1H/t14-;;/m0../s1
InChIKeyRFDJDWJDBPXRAH-UTLKBRERSA-N
MW405.24 g/mol
LogP2.97
Rot. Bonds4

About [2-methoxy-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride

[2-methoxy-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride (PubChem CID 171293552) has the molecular formula C15H21Cl2F3N2O3 and a molecular weight of 405.24 g/mol. Its IUPAC name is [2-methoxy-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride.

Molecular Properties

Compound Name[2-methoxy-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride
PubChem CID171293552
Molecular FormulaC15H21Cl2F3N2O3
Molecular Weight405.24 g/mol
Exact Mass404.09
IUPAC Name[2-methoxy-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride
SMILESCOc1cc([C@H](N2CCNCC2)C(F)(F)F)ccc1OC(C)=O.Cl.Cl
InChIInChI=1S/C15H19F3N2O3.2ClH/c1-10(21)23-12-4-3-11(9-13(12)22-2)14(15(16,17)18)20-7-5-19-6-8-20;;/h3-4,9,14,19H,5-8H2,1-2H3;2*1H/t14-;;/m0../s1
InChIKeyRFDJDWJDBPXRAH-UTLKBRERSA-N
XLogP2.97
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.24
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-methoxy-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

[4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;dihydrochloride
CID 171280958
1-[(1R)-1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171178506
[4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate
CID 171190163
[4-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171190166
1-[(1S)-2,2,2-trifluoro-1-(4-methoxy-3-methylphenyl)ethyl]piperazine;hydrochloride
CID 171177750
[2-methoxy-4-[(1R)-1-piperazin-1-ylpropyl]phenyl] acetate
CID 171293547
[2-methoxy-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenyl] acetate;dihydrochloride
CID 171280928
[3-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride
CID 171292852
[4-[(1R)-2-hydroxy-1-piperazin-1-ylethyl]-2-methoxyphenyl] acetate
CID 171183530
[4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171189215
1-[(1S)-1-(3-bromo-4-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine
CID 171176344
[4-[(S)-cyclopropyl(piperazin-1-yl)methyl]-2-methoxyphenyl] acetate
CID 171280937

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride?
The IUPAC name of [2-methoxy-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride (CID 171293552) is [2-methoxy-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride.
What is the SMILES notation for [2-methoxy-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride?
The canonical SMILES for [2-methoxy-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride is COc1cc([C@H](N2CCNCC2)C(F)(F)F)ccc1OC(C)=O.Cl.Cl.
What is the InChIKey of [2-methoxy-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride?
The InChIKey is RFDJDWJDBPXRAH-UTLKBRERSA-N. The full InChI is InChI=1S/C15H19F3N2O3.2ClH/c1-10(21)23-12-4-3-11(9-13(12)22-2)14(15(16,17)18)20-7-5-19-6-8-20;;/h3-4,9,14,19H,5-8H2,1-2H3;2*1H/t14-;;/m0../s1.
What are the key properties of [2-methoxy-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride?
[2-methoxy-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride has a molecular weight of 405.24 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride is sourced from PubChem (CID 171293552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).