[3-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride

C14H19Cl2F3N2O2 — CID 171292852

IUPAC[3-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride
SMILESCC(=O)Oc1cccc([C@H](N2CCNCC2)C(F)(F)F)c1.Cl.Cl
InChIInChI=1S/C14H17F3N2O2.2ClH/c1-10(20)21-12-4-2-3-11(9-12)13(14(15,16)17)19-7-5-18-6-8-19;;/h2-4,9,13,18H,5-8H2,1H3;2*1H/t13-;;/m0../s1
InChIKeyVYONCVGCUQGIHA-GXKRWWSZSA-N
MW375.22 g/mol
LogP2.96
Rot. Bonds3

About [3-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride

[3-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride (PubChem CID 171292852) has the molecular formula C14H19Cl2F3N2O2 and a molecular weight of 375.22 g/mol. Its IUPAC name is [3-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride.

Molecular Properties

Compound Name[3-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride
PubChem CID171292852
Molecular FormulaC14H19Cl2F3N2O2
Molecular Weight375.22 g/mol
Exact Mass374.08
IUPAC Name[3-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride
SMILESCC(=O)Oc1cccc([C@H](N2CCNCC2)C(F)(F)F)c1.Cl.Cl
InChIInChI=1S/C14H17F3N2O2.2ClH/c1-10(20)21-12-4-2-3-11(9-12)13(14(15,16)17)19-7-5-18-6-8-19;;/h2-4,9,13,18H,5-8H2,1H3;2*1H/t13-;;/m0../s1
InChIKeyVYONCVGCUQGIHA-GXKRWWSZSA-N
XLogP2.96
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.22
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-1-[3-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171290841
[3-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenyl] acetate;hydrochloride
CID 171183093
1-[(1R)-1-(3-ethoxyphenyl)-2,2,2-trifluoroethyl]piperazine
CID 171179653
[2-methoxy-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride
CID 171293552
[3-[(1S)-1-piperazin-1-ylbutyl]phenyl] acetate;dihydrochloride
CID 171280252
1-[(1S)-2,2,2-trifluoro-1-(3-propan-2-ylphenyl)ethyl]piperazine
CID 171177599
1-[(1S)-1-(3-bromophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171285937
[3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl] acetate
CID 66511376
1-[(1S)-1-(3,5-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171286289
1-[(1R)-2,2,2-trifluoro-1-(4-phenoxyphenyl)ethyl]piperazine;hydrochloride
CID 171180299
1-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171181589
[3-[(1S)-1-amino-3,3,3-trifluoropropyl]phenyl] acetate;hydrochloride
CID 171229347

Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride?
The IUPAC name of [3-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride (CID 171292852) is [3-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride.
What is the SMILES notation for [3-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride?
The canonical SMILES for [3-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride is CC(=O)Oc1cccc([C@H](N2CCNCC2)C(F)(F)F)c1.Cl.Cl.
What is the InChIKey of [3-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride?
The InChIKey is VYONCVGCUQGIHA-GXKRWWSZSA-N. The full InChI is InChI=1S/C14H17F3N2O2.2ClH/c1-10(20)21-12-4-2-3-11(9-12)13(14(15,16)17)19-7-5-18-6-8-19;;/h2-4,9,13,18H,5-8H2,1H3;2*1H/t13-;;/m0../s1.
What are the key properties of [3-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride?
[3-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride has a molecular weight of 375.22 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride is sourced from PubChem (CID 171292852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).