1-[(1S)-1-(3-bromo-5-fluorophenyl)but-3-enyl]piperazine

C14H18BrFN2 — CID 171163997

IUPAC1-[(1S)-1-(3-bromo-5-fluorophenyl)but-3-enyl]piperazine
SMILESC=CC[C@@H](c1cc(F)cc(Br)c1)N1CCNCC1
InChIInChI=1S/C14H18BrFN2/c1-2-3-14(18-6-4-17-5-7-18)11-8-12(15)10-13(16)9-11/h2,8-10,14,17H,1,3-7H2/t14-/m0/s1
InChIKeyOMTFGFOVWRYWJB-AWEZNQCLSA-N
MW313.21 g/mol
LogP3.11
Rot. Bonds4

About 1-[(1S)-1-(3-bromo-5-fluorophenyl)but-3-enyl]piperazine

1-[(1S)-1-(3-bromo-5-fluorophenyl)but-3-enyl]piperazine (PubChem CID 171163997) has the molecular formula C14H18BrFN2 and a molecular weight of 313.21 g/mol. Its IUPAC name is 1-[(1S)-1-(3-bromo-5-fluorophenyl)but-3-enyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(3-bromo-5-fluorophenyl)but-3-enyl]piperazine
PubChem CID171163997
Molecular FormulaC14H18BrFN2
Molecular Weight313.21 g/mol
Exact Mass312.06
IUPAC Name1-[(1S)-1-(3-bromo-5-fluorophenyl)but-3-enyl]piperazine
SMILESC=CC[C@@H](c1cc(F)cc(Br)c1)N1CCNCC1
InChIInChI=1S/C14H18BrFN2/c1-2-3-14(18-6-4-17-5-7-18)11-8-12(15)10-13(16)9-11/h2,8-10,14,17H,1,3-7H2/t14-/m0/s1
InChIKeyOMTFGFOVWRYWJB-AWEZNQCLSA-N
XLogP3.11
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.21
LogP ≤ 53.11
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

(2S)-2-(3-bromo-5-fluorophenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171173510
1-[(1S)-1-(4-bromo-2,6-difluorophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171278608
1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;hydrochloride
CID 171171045
1-[(1R)-1-(3-bromo-4-fluorophenyl)but-3-enyl]piperazine
CID 171168658
1-[(1S)-1-(2,4,6-trifluorophenyl)but-3-enyl]piperazine;hydrochloride
CID 171164612
1-[(1S)-1-(3-bromo-5-fluorophenyl)pentyl]piperazine;dihydrochloride
CID 171309031
1-[(1S)-1-(5-bromo-2-fluorophenyl)but-3-enyl]piperazine;hydrochloride
CID 171163292
1-[(1S)-1-(3,5-difluorophenyl)-2-fluoroethyl]piperazine;hydrochloride
CID 171181888
1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride
CID 171285468
1-[(1S)-1-(3,5-difluorophenyl)hept-6-enyl]piperazine
CID 171164418
2,6-dimethyl-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171290259
3,5-difluoro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171297648

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-bromo-5-fluorophenyl)but-3-enyl]piperazine?
The IUPAC name of 1-[(1S)-1-(3-bromo-5-fluorophenyl)but-3-enyl]piperazine (CID 171163997) is 1-[(1S)-1-(3-bromo-5-fluorophenyl)but-3-enyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(3-bromo-5-fluorophenyl)but-3-enyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(3-bromo-5-fluorophenyl)but-3-enyl]piperazine is C=CC[C@@H](c1cc(F)cc(Br)c1)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(3-bromo-5-fluorophenyl)but-3-enyl]piperazine?
The InChIKey is OMTFGFOVWRYWJB-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H18BrFN2/c1-2-3-14(18-6-4-17-5-7-18)11-8-12(15)10-13(16)9-11/h2,8-10,14,17H,1,3-7H2/t14-/m0/s1.
What are the key properties of 1-[(1S)-1-(3-bromo-5-fluorophenyl)but-3-enyl]piperazine?
1-[(1S)-1-(3-bromo-5-fluorophenyl)but-3-enyl]piperazine has a molecular weight of 313.21 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3-bromo-5-fluorophenyl)but-3-enyl]piperazine is sourced from PubChem (CID 171163997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).