1-[(1R)-4,4,4-trifluoro-1-(2-fluoro-3-pyridinyl)butyl]piperazine

C13H17F4N3 — CID 171303566

IUPAC1-[(1R)-4,4,4-trifluoro-1-(2-fluoro-3-pyridinyl)butyl]piperazine
SMILESFc1ncccc1[C@@H](CCC(F)(F)F)N1CCNCC1
InChIInChI=1S/C13H17F4N3/c14-12-10(2-1-5-19-12)11(3-4-13(15,16)17)20-8-6-18-7-9-20/h1-2,5,11,18H,3-4,6-9H2/t11-/m1/s1
InChIKeyGBIGOQAIYUPLRD-LLVKDONJSA-N
MW291.29 g/mol
LogP2.51
Rot. Bonds4

About 1-[(1R)-4,4,4-trifluoro-1-(2-fluoro-3-pyridinyl)butyl]piperazine

1-[(1R)-4,4,4-trifluoro-1-(2-fluoro-3-pyridinyl)butyl]piperazine (PubChem CID 171303566) has the molecular formula C13H17F4N3 and a molecular weight of 291.29 g/mol. Its IUPAC name is 1-[(1R)-4,4,4-trifluoro-1-(2-fluoro-3-pyridinyl)butyl]piperazine.

Molecular Properties

Compound Name1-[(1R)-4,4,4-trifluoro-1-(2-fluoro-3-pyridinyl)butyl]piperazine
PubChem CID171303566
Molecular FormulaC13H17F4N3
Molecular Weight291.29 g/mol
Exact Mass291.14
IUPAC Name1-[(1R)-4,4,4-trifluoro-1-(2-fluoro-3-pyridinyl)butyl]piperazine
SMILESFc1ncccc1[C@@H](CCC(F)(F)F)N1CCNCC1
InChIInChI=1S/C13H17F4N3/c14-12-10(2-1-5-19-12)11(3-4-13(15,16)17)20-8-6-18-7-9-20/h1-2,5,11,18H,3-4,6-9H2/t11-/m1/s1
InChIKeyGBIGOQAIYUPLRD-LLVKDONJSA-N
XLogP2.51
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 52.51
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-fluoro-3-pyridinyl)hexyl]piperazine;dihydrochloride
CID 171308988
1-[(1S)-1-(2-fluoro-3-pyridinyl)but-3-enyl]piperazine
CID 171276374
2-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
CID 171168760
1-[(1S)-1-(2-bromophenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171162714
1-[(1S)-1-(2-chloro-3-pyridinyl)-3,3,3-trifluoropropyl]piperazine
CID 171302356
1-[(1S)-1-(2-fluoro-3-pyridinyl)ethyl]piperazine;dihydrochloride
CID 171276366
1-[(1S)-1-(2,3-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171164319
1-[(1S)-4,4,4-trifluoro-1-(2-methoxyphenyl)butyl]piperazine;dihydrochloride
CID 171302441
1-[(1R)-1-(2,3-dichlorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303637
1-[(1S)-1-(1,3-benzodioxol-4-yl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171164746
1-[(1R)-1-(1,3-benzodioxol-4-yl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171170112
1-[(1R)-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butyl]piperazine
CID 171171915

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-4,4,4-trifluoro-1-(2-fluoro-3-pyridinyl)butyl]piperazine?
The IUPAC name of 1-[(1R)-4,4,4-trifluoro-1-(2-fluoro-3-pyridinyl)butyl]piperazine (CID 171303566) is 1-[(1R)-4,4,4-trifluoro-1-(2-fluoro-3-pyridinyl)butyl]piperazine.
What is the SMILES notation for 1-[(1R)-4,4,4-trifluoro-1-(2-fluoro-3-pyridinyl)butyl]piperazine?
The canonical SMILES for 1-[(1R)-4,4,4-trifluoro-1-(2-fluoro-3-pyridinyl)butyl]piperazine is Fc1ncccc1[C@@H](CCC(F)(F)F)N1CCNCC1.
What is the InChIKey of 1-[(1R)-4,4,4-trifluoro-1-(2-fluoro-3-pyridinyl)butyl]piperazine?
The InChIKey is GBIGOQAIYUPLRD-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17F4N3/c14-12-10(2-1-5-19-12)11(3-4-13(15,16)17)20-8-6-18-7-9-20/h1-2,5,11,18H,3-4,6-9H2/t11-/m1/s1.
What are the key properties of 1-[(1R)-4,4,4-trifluoro-1-(2-fluoro-3-pyridinyl)butyl]piperazine?
1-[(1R)-4,4,4-trifluoro-1-(2-fluoro-3-pyridinyl)butyl]piperazine has a molecular weight of 291.29 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-4,4,4-trifluoro-1-(2-fluoro-3-pyridinyl)butyl]piperazine is sourced from PubChem (CID 171303566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).