1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-enyl]piperazine

C16H20BrF3N2 — CID 171278983

IUPAC1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-enyl]piperazine
SMILESC=CCC[C@@H](c1cc(C(F)(F)F)ccc1Br)N1CCNCC1
InChIInChI=1S/C16H20BrF3N2/c1-2-3-4-15(22-9-7-21-8-10-22)13-11-12(16(18,19)20)5-6-14(13)17/h2,5-6,11,15,21H,1,3-4,7-10H2/t15-/m0/s1
InChIKeyPGOZWZJPVHLUFG-HNNXBMFYSA-N
MW377.25 g/mol
LogP4.38
Rot. Bonds5

About 1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-enyl]piperazine

1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-enyl]piperazine (PubChem CID 171278983) has the molecular formula C16H20BrF3N2 and a molecular weight of 377.25 g/mol. Its IUPAC name is 1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-enyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-enyl]piperazine
PubChem CID171278983
Molecular FormulaC16H20BrF3N2
Molecular Weight377.25 g/mol
Exact Mass376.08
IUPAC Name1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-enyl]piperazine
SMILESC=CCC[C@@H](c1cc(C(F)(F)F)ccc1Br)N1CCNCC1
InChIInChI=1S/C16H20BrF3N2/c1-2-3-4-15(22-9-7-21-8-10-22)13-11-12(16(18,19)20)5-6-14(13)17/h2,5-6,11,15,21H,1,3-4,7-10H2/t15-/m0/s1
InChIKeyPGOZWZJPVHLUFG-HNNXBMFYSA-N
XLogP4.38
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.25
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]but-3-enyl]piperazine
CID 171165215
1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride
CID 171291593
1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine
CID 171311001
1-[(1R)-1-(2,5-dibromophenyl)pent-4-enyl]piperazine;dihydrochloride
CID 171296249
1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine;dihydrochloride
CID 171311002
1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]pentyl]piperazine;dihydrochloride
CID 171309239
1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]-2-cyclopropylethyl]piperazine
CID 171170574
1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]hept-6-enyl]piperazine
CID 171166007
1-[(1S)-1-(2-bromo-5-methoxyphenyl)pent-4-enyl]piperazine
CID 171277514
1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine;dihydrochloride
CID 171291588
1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]pent-4-enyl]piperazine
CID 171279959
1-[(1R)-1-[3-(trifluoromethyl)phenyl]pent-4-enyl]piperazine;dihydrochloride
CID 171291315

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-enyl]piperazine?
The IUPAC name of 1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-enyl]piperazine (CID 171278983) is 1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-enyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-enyl]piperazine?
The canonical SMILES for 1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-enyl]piperazine is C=CCC[C@@H](c1cc(C(F)(F)F)ccc1Br)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-enyl]piperazine?
The InChIKey is PGOZWZJPVHLUFG-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H20BrF3N2/c1-2-3-4-15(22-9-7-21-8-10-22)13-11-12(16(18,19)20)5-6-14(13)17/h2,5-6,11,15,21H,1,3-4,7-10H2/t15-/m0/s1.
What are the key properties of 1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-enyl]piperazine?
1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-enyl]piperazine has a molecular weight of 377.25 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-enyl]piperazine is sourced from PubChem (CID 171278983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).