1-[(1S)-1-(5-bromo-3-pyridinyl)-3,3,3-trifluoropropyl]piperazine

C12H15BrF3N3 — CID 171302338

IUPAC1-[(1S)-1-(5-bromo-3-pyridinyl)-3,3,3-trifluoropropyl]piperazine
SMILESFC(F)(F)C[C@@H](c1cncc(Br)c1)N1CCNCC1
InChIInChI=1S/C12H15BrF3N3/c13-10-5-9(7-18-8-10)11(6-12(14,15)16)19-3-1-17-2-4-19/h5,7-8,11,17H,1-4,6H2/t11-/m0/s1
InChIKeyYLFFPYACFVHGTG-NSHDSACASA-N
MW338.17 g/mol
LogP2.74
Rot. Bonds3

About 1-[(1S)-1-(5-bromo-3-pyridinyl)-3,3,3-trifluoropropyl]piperazine

1-[(1S)-1-(5-bromo-3-pyridinyl)-3,3,3-trifluoropropyl]piperazine (PubChem CID 171302338) has the molecular formula C12H15BrF3N3 and a molecular weight of 338.17 g/mol. Its IUPAC name is 1-[(1S)-1-(5-bromo-3-pyridinyl)-3,3,3-trifluoropropyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(5-bromo-3-pyridinyl)-3,3,3-trifluoropropyl]piperazine
PubChem CID171302338
Molecular FormulaC12H15BrF3N3
Molecular Weight338.17 g/mol
Exact Mass337.04
IUPAC Name1-[(1S)-1-(5-bromo-3-pyridinyl)-3,3,3-trifluoropropyl]piperazine
SMILESFC(F)(F)C[C@@H](c1cncc(Br)c1)N1CCNCC1
InChIInChI=1S/C12H15BrF3N3/c13-10-5-9(7-18-8-10)11(6-12(14,15)16)19-3-1-17-2-4-19/h5,7-8,11,17H,1-4,6H2/t11-/m0/s1
InChIKeyYLFFPYACFVHGTG-NSHDSACASA-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

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Related Compounds

1-[(1S)-1-(3,5-dibromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171167338
1-[(1S)-1-(5-bromo-3-pyridinyl)-2,2,2-trifluoroethyl]piperazine
CID 171285526
1-[(1S)-1-(5-bromo-3-pyridinyl)pentyl]piperazine;dihydrochloride
CID 171308612
1-[(1S)-1-(4-bromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171163089
1-[(1R)-1-(5-bromo-3-pyridinyl)hexyl]piperazine
CID 171307316
1-[(1S)-1-(6-bromo-3-pyridinyl)-3,3,3-trifluoropropyl]piperazine
CID 171302596
1-[(1S)-3,3,3-trifluoro-1-pyridin-4-ylpropyl]piperazine;dihydrochloride
CID 171302429
1-[(1R)-1-(4-bromothiophen-2-yl)-3,3,3-trifluoropropyl]piperazine
CID 171303292
1-[(1S)-1-(3,5-dibromophenyl)-4,4,4-trifluorobutyl]piperazine
CID 171167331
1-[(1R)-1-(3,5-dibromophenyl)-4,4,4-trifluorobutyl]piperazine
CID 171172593
1-[(1S)-1-(4-bromothiophen-2-yl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171302329
1-[(1R)-3,3,3-trifluoro-1-phenylpropyl]piperazine;hydrochloride
CID 171172722

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(5-bromo-3-pyridinyl)-3,3,3-trifluoropropyl]piperazine?
The IUPAC name of 1-[(1S)-1-(5-bromo-3-pyridinyl)-3,3,3-trifluoropropyl]piperazine (CID 171302338) is 1-[(1S)-1-(5-bromo-3-pyridinyl)-3,3,3-trifluoropropyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(5-bromo-3-pyridinyl)-3,3,3-trifluoropropyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(5-bromo-3-pyridinyl)-3,3,3-trifluoropropyl]piperazine is FC(F)(F)C[C@@H](c1cncc(Br)c1)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(5-bromo-3-pyridinyl)-3,3,3-trifluoropropyl]piperazine?
The InChIKey is YLFFPYACFVHGTG-NSHDSACASA-N. The full InChI is InChI=1S/C12H15BrF3N3/c13-10-5-9(7-18-8-10)11(6-12(14,15)16)19-3-1-17-2-4-19/h5,7-8,11,17H,1-4,6H2/t11-/m0/s1.
What are the key properties of 1-[(1S)-1-(5-bromo-3-pyridinyl)-3,3,3-trifluoropropyl]piperazine?
1-[(1S)-1-(5-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-(5-bromo-3-pyridinyl)-3,3,3-trifluoropropyl]piperazine is sourced from PubChem (CID 171302338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).