1-[(1S)-1-(6-bromo-3-pyridinyl)-3,3,3-trifluoropropyl]piperazine

C12H15BrF3N3 — CID 171302596

IUPAC1-[(1S)-1-(6-bromo-3-pyridinyl)-3,3,3-trifluoropropyl]piperazine
SMILESFC(F)(F)C[C@@H](c1ccc(Br)nc1)N1CCNCC1
InChIInChI=1S/C12H15BrF3N3/c13-11-2-1-9(8-18-11)10(7-12(14,15)16)19-5-3-17-4-6-19/h1-2,8,10,17H,3-7H2/t10-/m0/s1
InChIKeyYEXSSCBDHYNRRX-JTQLQIEISA-N
MW338.17 g/mol
LogP2.74
Rot. Bonds3

About 1-[(1S)-1-(6-bromo-3-pyridinyl)-3,3,3-trifluoropropyl]piperazine

1-[(1S)-1-(6-bromo-3-pyridinyl)-3,3,3-trifluoropropyl]piperazine (PubChem CID 171302596) has the molecular formula C12H15BrF3N3 and a molecular weight of 338.17 g/mol. Its IUPAC name is 1-[(1S)-1-(6-bromo-3-pyridinyl)-3,3,3-trifluoropropyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(6-bromo-3-pyridinyl)-3,3,3-trifluoropropyl]piperazine
PubChem CID171302596
Molecular FormulaC12H15BrF3N3
Molecular Weight338.17 g/mol
Exact Mass337.04
IUPAC Name1-[(1S)-1-(6-bromo-3-pyridinyl)-3,3,3-trifluoropropyl]piperazine
SMILESFC(F)(F)C[C@@H](c1ccc(Br)nc1)N1CCNCC1
InChIInChI=1S/C12H15BrF3N3/c13-11-2-1-9(8-18-11)10(7-12(14,15)16)19-5-3-17-4-6-19/h1-2,8,10,17H,3-7H2/t10-/m0/s1
InChIKeyYEXSSCBDHYNRRX-JTQLQIEISA-N
XLogP2.74
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.17
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(1S)-1-(6-bromo-3-pyridinyl)-3,3,3-trifluoropropyl]piperazine 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

1-[(1S)-1-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]piperazine
CID 171302598
1-[(1S)-1-(4-bromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171163089
1-[(1R)-1-(6-bromo-3-pyridinyl)-4-methylpentyl]piperazine;dihydrochloride
CID 171310842
1-[(1S)-1-(5-bromo-3-pyridinyl)-3,3,3-trifluoropropyl]piperazine
CID 171302338
1-[(1R)-3,3,3-trifluoro-1-(4-iodophenyl)propyl]piperazine;dihydrochloride
CID 171303530
1-[(1S)-1-(6-bromo-3-pyridinyl)hexyl]piperazine;dihydrochloride
CID 171308984
1-[(1R)-1-(4-ethylphenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303944
1-[(1R)-1-(4-tert-butylphenyl)-3,3,3-trifluoropropyl]piperazine
CID 171169001
1-[(1S)-1-(3,5-dibromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171167338
1-[(1S)-3,3,3-trifluoro-1-pyridin-4-ylpropyl]piperazine;dihydrochloride
CID 171302429
1-[(1S)-1-(6-chloro-3-pyridinyl)-4,4,4-trifluorobutyl]piperazine
CID 171302618
1-[(1R)-1-(6-chloro-3-pyridinyl)-4,4,4-trifluorobutyl]piperazine
CID 171303582

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(6-bromo-3-pyridinyl)-3,3,3-trifluoropropyl]piperazine?
The IUPAC name of 1-[(1S)-1-(6-bromo-3-pyridinyl)-3,3,3-trifluoropropyl]piperazine (CID 171302596) is 1-[(1S)-1-(6-bromo-3-pyridinyl)-3,3,3-trifluoropropyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(6-bromo-3-pyridinyl)-3,3,3-trifluoropropyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(6-bromo-3-pyridinyl)-3,3,3-trifluoropropyl]piperazine is FC(F)(F)C[C@@H](c1ccc(Br)nc1)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(6-bromo-3-pyridinyl)-3,3,3-trifluoropropyl]piperazine?
The InChIKey is YEXSSCBDHYNRRX-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15BrF3N3/c13-11-2-1-9(8-18-11)10(7-12(14,15)16)19-5-3-17-4-6-19/h1-2,8,10,17H,3-7H2/t10-/m0/s1.
What are the key properties of 1-[(1S)-1-(6-bromo-3-pyridinyl)-3,3,3-trifluoropropyl]piperazine?
1-[(1S)-1-(6-bromo-3-pyridinyl)-3,3,3-trifluoropropyl]piperazine has a molecular weight of 338.17 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(6-bromo-3-pyridinyl)-3,3,3-trifluoropropyl]piperazine is sourced from PubChem (CID 171302596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).