1-[(1S)-1-(2-fluoro-3-pyridinyl)but-3-enyl]piperazine

C13H18FN3 — CID 171276374

IUPAC1-[(1S)-1-(2-fluoro-3-pyridinyl)but-3-enyl]piperazine
SMILESC=CC[C@@H](c1cccnc1F)N1CCNCC1
InChIInChI=1S/C13H18FN3/c1-2-4-12(17-9-7-15-8-10-17)11-5-3-6-16-13(11)14/h2-3,5-6,12,15H,1,4,7-10H2/t12-/m0/s1
InChIKeyMYGPBPPUAWVUEE-LBPRGKRZSA-N
MW235.31 g/mol
LogP1.74
Rot. Bonds4

About 1-[(1S)-1-(2-fluoro-3-pyridinyl)but-3-enyl]piperazine

1-[(1S)-1-(2-fluoro-3-pyridinyl)but-3-enyl]piperazine (PubChem CID 171276374) has the molecular formula C13H18FN3 and a molecular weight of 235.31 g/mol. Its IUPAC name is 1-[(1S)-1-(2-fluoro-3-pyridinyl)but-3-enyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(2-fluoro-3-pyridinyl)but-3-enyl]piperazine
PubChem CID171276374
Molecular FormulaC13H18FN3
Molecular Weight235.31 g/mol
Exact Mass235.15
IUPAC Name1-[(1S)-1-(2-fluoro-3-pyridinyl)but-3-enyl]piperazine
SMILESC=CC[C@@H](c1cccnc1F)N1CCNCC1
InChIInChI=1S/C13H18FN3/c1-2-4-12(17-9-7-15-8-10-17)11-5-3-6-16-13(11)14/h2-3,5-6,12,15H,1,4,7-10H2/t12-/m0/s1
InChIKeyMYGPBPPUAWVUEE-LBPRGKRZSA-N
XLogP1.74
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-1-(2-chloro-3-pyridinyl)but-3-enyl]piperazine;dihydrochloride
CID 171273130
1-[(1R)-4,4,4-trifluoro-1-(2-fluoro-3-pyridinyl)butyl]piperazine
CID 171303566
1-[(1S)-1-(3-bromo-2-fluorophenyl)but-3-enyl]piperazine
CID 171163917
1-[(1S)-1-(2-fluoro-3-pyridinyl)hexyl]piperazine;dihydrochloride
CID 171308988
1-[(1R)-1-(2-bromo-3-fluorophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171289859
1-[(1S)-1-(2-iodophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171280664
1-[(1R)-1-(2-chlorophenyl)but-3-enyl]piperazine
CID 171294077
1-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride
CID 171165572
1-[(1R)-1-(2-bromophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171285069
1-[(1R)-1-(2,6-difluorophenyl)but-3-enyl]piperazine;hydrochloride
CID 171169529
1-[(1S)-1-(2-fluoro-3-pyridinyl)ethyl]piperazine;dihydrochloride
CID 171276366
1-[(1R)-1-(2-fluoro-3-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171290555

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-fluoro-3-pyridinyl)but-3-enyl]piperazine?
The IUPAC name of 1-[(1S)-1-(2-fluoro-3-pyridinyl)but-3-enyl]piperazine (CID 171276374) is 1-[(1S)-1-(2-fluoro-3-pyridinyl)but-3-enyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(2-fluoro-3-pyridinyl)but-3-enyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(2-fluoro-3-pyridinyl)but-3-enyl]piperazine is C=CC[C@@H](c1cccnc1F)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(2-fluoro-3-pyridinyl)but-3-enyl]piperazine?
The InChIKey is MYGPBPPUAWVUEE-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18FN3/c1-2-4-12(17-9-7-15-8-10-17)11-5-3-6-16-13(11)14/h2-3,5-6,12,15H,1,4,7-10H2/t12-/m0/s1.
What are the key properties of 1-[(1S)-1-(2-fluoro-3-pyridinyl)but-3-enyl]piperazine?
1-[(1S)-1-(2-fluoro-3-pyridinyl)but-3-enyl]piperazine has a molecular weight of 235.31 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2-fluoro-3-pyridinyl)but-3-enyl]piperazine is sourced from PubChem (CID 171276374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).