1-[(1S)-1-(2-chloro-3-pyridinyl)-3,3,3-trifluoropropyl]piperazine

C12H15ClF3N3 — CID 171302356

IUPAC1-[(1S)-1-(2-chloro-3-pyridinyl)-3,3,3-trifluoropropyl]piperazine
SMILESFC(F)(F)C[C@@H](c1cccnc1Cl)N1CCNCC1
InChIInChI=1S/C12H15ClF3N3/c13-11-9(2-1-3-18-11)10(8-12(14,15)16)19-6-4-17-5-7-19/h1-3,10,17H,4-8H2/t10-/m0/s1
InChIKeySIMMQJQPTWRNCN-JTQLQIEISA-N
MW293.72 g/mol
LogP2.63
Rot. Bonds3

About 1-[(1S)-1-(2-chloro-3-pyridinyl)-3,3,3-trifluoropropyl]piperazine

1-[(1S)-1-(2-chloro-3-pyridinyl)-3,3,3-trifluoropropyl]piperazine (PubChem CID 171302356) has the molecular formula C12H15ClF3N3 and a molecular weight of 293.72 g/mol. Its IUPAC name is 1-[(1S)-1-(2-chloro-3-pyridinyl)-3,3,3-trifluoropropyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(2-chloro-3-pyridinyl)-3,3,3-trifluoropropyl]piperazine
PubChem CID171302356
Molecular FormulaC12H15ClF3N3
Molecular Weight293.72 g/mol
Exact Mass293.09
IUPAC Name1-[(1S)-1-(2-chloro-3-pyridinyl)-3,3,3-trifluoropropyl]piperazine
SMILESFC(F)(F)C[C@@H](c1cccnc1Cl)N1CCNCC1
InChIInChI=1S/C12H15ClF3N3/c13-11-9(2-1-3-18-11)10(8-12(14,15)16)19-6-4-17-5-7-19/h1-3,10,17H,4-8H2/t10-/m0/s1
InChIKeySIMMQJQPTWRNCN-JTQLQIEISA-N
XLogP2.63
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.72
LogP ≤ 52.63
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-chloro-3-pyridinyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171285753
1-[(1S)-1-(2-chloro-3-pyridinyl)-3-methylbutyl]piperazine
CID 171273149
1-[(1S)-1-(2-chloro-3-pyridinyl)but-3-enyl]piperazine;dihydrochloride
CID 171273130
1-[(1S)-1-(2-bromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171162720
1-[(1R)-1-(2-chloro-3-pyridinyl)pent-4-enyl]piperazine;dihydrochloride
CID 171285782
2-chloro-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]quinoline
CID 171303150
1-[(1R)-4,4,4-trifluoro-1-(2-fluoro-3-pyridinyl)butyl]piperazine
CID 171303566
1-[(1R)-1-(2,3-dimethylphenyl)-3,3,3-trifluoropropyl]piperazine
CID 171169153
1-[(1R)-1-(2,3-difluorophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303614
1-[(1S)-3,3,3-trifluoro-1-[2-(trifluoromethylsulfanyl)phenyl]propyl]piperazine
CID 171167067
1-[(1S)-1-(5-chloro-2-fluorophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171163680
1-[(1R)-1-(5-bromo-2-chlorophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303608

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-chloro-3-pyridinyl)-3,3,3-trifluoropropyl]piperazine?
The IUPAC name of 1-[(1S)-1-(2-chloro-3-pyridinyl)-3,3,3-trifluoropropyl]piperazine (CID 171302356) is 1-[(1S)-1-(2-chloro-3-pyridinyl)-3,3,3-trifluoropropyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(2-chloro-3-pyridinyl)-3,3,3-trifluoropropyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(2-chloro-3-pyridinyl)-3,3,3-trifluoropropyl]piperazine is FC(F)(F)C[C@@H](c1cccnc1Cl)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(2-chloro-3-pyridinyl)-3,3,3-trifluoropropyl]piperazine?
The InChIKey is SIMMQJQPTWRNCN-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15ClF3N3/c13-11-9(2-1-3-18-11)10(8-12(14,15)16)19-6-4-17-5-7-19/h1-3,10,17H,4-8H2/t10-/m0/s1.
What are the key properties of 1-[(1S)-1-(2-chloro-3-pyridinyl)-3,3,3-trifluoropropyl]piperazine?
1-[(1S)-1-(2-chloro-3-pyridinyl)-3,3,3-trifluoropropyl]piperazine has a molecular weight of 293.72 g/mol, XLogP of 2.63, 3 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)-3,3,3-trifluoropropyl]piperazine is sourced from PubChem (CID 171302356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).