1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;hydrochloride

C15H19BrClF3N2O — CID 171171045

IUPAC1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;hydrochloride
SMILESC=CC[C@H](c1cc(Br)cc(OC(F)(F)F)c1)N1CCNCC1.Cl
InChIInChI=1S/C15H18BrF3N2O.ClH/c1-2-3-14(21-6-4-20-5-7-21)11-8-12(16)10-13(9-11)22-15(17,18)19;/h2,8-10,14,20H,1,3-7H2;1H/t14-;/m1./s1
InChIKeyBXRDIBKZLCCKAQ-PFEQFJNWSA-N
MW415.68 g/mol
LogP4.29
Rot. Bonds5

About 1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;hydrochloride

1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;hydrochloride (PubChem CID 171171045) has the molecular formula C15H19BrClF3N2O and a molecular weight of 415.68 g/mol. Its IUPAC name is 1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;hydrochloride
PubChem CID171171045
Molecular FormulaC15H19BrClF3N2O
Molecular Weight415.68 g/mol
Exact Mass414.03
IUPAC Name1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;hydrochloride
SMILESC=CC[C@H](c1cc(Br)cc(OC(F)(F)F)c1)N1CCNCC1.Cl
InChIInChI=1S/C15H18BrF3N2O.ClH/c1-2-3-14(21-6-4-20-5-7-21)11-8-12(16)10-13(9-11)22-15(17,18)19;/h2,8-10,14,20H,1,3-7H2;1H/t14-;/m1./s1
InChIKeyBXRDIBKZLCCKAQ-PFEQFJNWSA-N
XLogP4.29
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.68
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-1-[3-bromo-5-(trifluoromethoxy)phenyl]hept-6-enyl]piperazine;hydrochloride
CID 171165756
1-[(1S)-1-[3-bromo-5-(trifluoromethoxy)phenyl]propyl]piperazine
CID 171165677
1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]-4,4,4-trifluorobutyl]piperazine
CID 171171112
1-[(1R)-1-[4-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;hydrochloride
CID 171170883
1-[(1S)-1-(3-bromo-5-fluorophenyl)but-3-enyl]piperazine
CID 171163997
1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]hexyl]piperazine
CID 171171090
1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride
CID 171171137
1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride
CID 171285468
1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;dihydrochloride
CID 171292097
1-[(1S)-1-(4-bromo-2,6-difluorophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171278608
1-[(S)-[3-bromo-5-(trifluoromethoxy)phenyl]-(furan-2-yl)methyl]piperazine;hydrochloride
CID 171176803
1-[(1R)-1-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;hydrochloride
CID 171172093

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;hydrochloride (CID 171171045) is 1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;hydrochloride is C=CC[C@H](c1cc(Br)cc(OC(F)(F)F)c1)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;hydrochloride?
The InChIKey is BXRDIBKZLCCKAQ-PFEQFJNWSA-N. The full InChI is InChI=1S/C15H18BrF3N2O.ClH/c1-2-3-14(21-6-4-20-5-7-21)11-8-12(16)10-13(9-11)22-15(17,18)19;/h2,8-10,14,20H,1,3-7H2;1H/t14-;/m1./s1.
What are the key properties of 1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;hydrochloride?
1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;hydrochloride has a molecular weight of 415.68 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;hydrochloride is sourced from PubChem (CID 171171045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).