1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine

C16H20BrF3N2 — CID 171291584

IUPAC1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine
SMILESC=C(C)C[C@H](c1cc(Br)cc(C(F)(F)F)c1)N1CCNCC1
InChIInChI=1S/C16H20BrF3N2/c1-11(2)7-15(22-5-3-21-4-6-22)12-8-13(16(18,19)20)10-14(17)9-12/h8-10,15,21H,1,3-7H2,2H3/t15-/m1/s1
InChIKeyWSDSBXCZBXQTPV-OAHLLOKOSA-N
MW377.25 g/mol
LogP4.38
Rot. Bonds4

About 1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine

1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine (PubChem CID 171291584) has the molecular formula C16H20BrF3N2 and a molecular weight of 377.25 g/mol. Its IUPAC name is 1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine.

Molecular Properties

Compound Name1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine
PubChem CID171291584
Molecular FormulaC16H20BrF3N2
Molecular Weight377.25 g/mol
Exact Mass376.08
IUPAC Name1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine
SMILESC=C(C)C[C@H](c1cc(Br)cc(C(F)(F)F)c1)N1CCNCC1
InChIInChI=1S/C16H20BrF3N2/c1-11(2)7-15(22-5-3-21-4-6-22)12-8-13(16(18,19)20)10-14(17)9-12/h8-10,15,21H,1,3-7H2,2H3/t15-/m1/s1
InChIKeyWSDSBXCZBXQTPV-OAHLLOKOSA-N
XLogP4.38
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine
CID 171165211
1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303775
(4S)-4-[3-bromo-5-(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol
CID 171174495
1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]hexyl]piperazine
CID 171170520
1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-2-cyclopropylethyl]piperazine
CID 171170628
1-[(1R)-1-(3-bromophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171285967
1-[(1S)-1-(3-bromophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171273339
1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine
CID 171293186
1-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171292740
1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171279192
1-[(1S)-1-(3,5-dichlorophenyl)-3-methylbut-3-enyl]piperazine
CID 171275793
5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzene-1,3-diol;dihydrochloride
CID 171273875

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine?
The IUPAC name of 1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine (CID 171291584) is 1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine.
What is the SMILES notation for 1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine?
The canonical SMILES for 1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine is C=C(C)C[C@H](c1cc(Br)cc(C(F)(F)F)c1)N1CCNCC1.
What is the InChIKey of 1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine?
The InChIKey is WSDSBXCZBXQTPV-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H20BrF3N2/c1-11(2)7-15(22-5-3-21-4-6-22)12-8-13(16(18,19)20)10-14(17)9-12/h8-10,15,21H,1,3-7H2,2H3/t15-/m1/s1.
What are the key properties of 1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine?
1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine has a molecular weight of 377.25 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine is sourced from PubChem (CID 171291584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).