1-[(1S)-1-(2-chloro-3-pyridinyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride

C11H15Cl3F3N3 — CID 171285753

IUPAC1-[(1S)-1-(2-chloro-3-pyridinyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)[C@H](c1cccnc1Cl)N1CCNCC1
InChIInChI=1S/C11H13ClF3N3.2ClH/c12-10-8(2-1-3-17-10)9(11(13,14)15)18-6-4-16-5-7-18;;/h1-3,9,16H,4-7H2;2*1H/t9-;;/m0../s1
InChIKeyACUZKOPZAFGYDR-WWPIYYJJSA-N
MW352.62 g/mol
LogP3.09
Rot. Bonds2

About 1-[(1S)-1-(2-chloro-3-pyridinyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride

1-[(1S)-1-(2-chloro-3-pyridinyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride (PubChem CID 171285753) has the molecular formula C11H15Cl3F3N3 and a molecular weight of 352.62 g/mol. Its IUPAC name is 1-[(1S)-1-(2-chloro-3-pyridinyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(2-chloro-3-pyridinyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
PubChem CID171285753
Molecular FormulaC11H15Cl3F3N3
Molecular Weight352.62 g/mol
Exact Mass351.03
IUPAC Name1-[(1S)-1-(2-chloro-3-pyridinyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)[C@H](c1cccnc1Cl)N1CCNCC1
InChIInChI=1S/C11H13ClF3N3.2ClH/c12-10-8(2-1-3-17-10)9(11(13,14)15)18-6-4-16-5-7-18;;/h1-3,9,16H,4-7H2;2*1H/t9-;;/m0../s1
InChIKeyACUZKOPZAFGYDR-WWPIYYJJSA-N
XLogP3.09
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.62
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[(1S)-1-(2-bromo-3-pyridinyl)-2,2,2-trifluoroethyl]piperazine
CID 171289102
1-[(1S)-1-(2-chloro-3-pyridinyl)-3,3,3-trifluoropropyl]piperazine
CID 171302356
1-[(1R)-1-(2-chlorophenyl)-2,2,2-trifluoroethyl]piperazine
CID 171180957
1-[(1R)-2,2,2-trifluoro-1-(2-methylphenyl)ethyl]piperazine;dihydrochloride
CID 171280306
1-[(1S)-1-(2-chloro-3-pyridinyl)prop-2-enyl]piperazine;dihydrochloride
CID 171273123
1-[(1S)-1-(2-bromophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171285064
1-[(1S)-1-(2-chloro-3-pyridinyl)but-3-enyl]piperazine;dihydrochloride
CID 171273130
2-chloro-3-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]quinoline
CID 171296091
1-[(1R)-1-(2-bromophenyl)-2,2,2-trifluoroethyl]piperazine
CID 171178275
1-[(1S)-1-(2-bromophenyl)-2,2,2-trifluoroethyl]piperazine
CID 171174920
1-[(1S)-1-(2-chloro-3-pyridinyl)-3-methylbutyl]piperazine
CID 171273149
3-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzene-1,2-diol
CID 171178759

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-chloro-3-pyridinyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(2-chloro-3-pyridinyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride (CID 171285753) is 1-[(1S)-1-(2-chloro-3-pyridinyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(2-chloro-3-pyridinyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(2-chloro-3-pyridinyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride is Cl.Cl.FC(F)(F)[C@H](c1cccnc1Cl)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(2-chloro-3-pyridinyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride?
The InChIKey is ACUZKOPZAFGYDR-WWPIYYJJSA-N. The full InChI is InChI=1S/C11H13ClF3N3.2ClH/c12-10-8(2-1-3-17-10)9(11(13,14)15)18-6-4-16-5-7-18;;/h1-3,9,16H,4-7H2;2*1H/t9-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(2-chloro-3-pyridinyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride?
1-[(1S)-1-(2-chloro-3-pyridinyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride has a molecular weight of 352.62 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2-chloro-3-pyridinyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171285753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).