1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-2-methylpentyl]piperazine;hydrochloride

C17H25BrClF3N2 — CID 171170523

IUPAC1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-2-methylpentyl]piperazine;hydrochloride
SMILESCCCC(C)[C@H](c1cc(Br)cc(C(F)(F)F)c1)N1CCNCC1.Cl
InChIInChI=1S/C17H24BrF3N2.ClH/c1-3-4-12(2)16(23-7-5-22-6-8-23)13-9-14(17(19,20)21)11-15(18)10-13;/h9-12,16,22H,3-8H2,1-2H3;1H/t12?,16-;/m1./s1
InChIKeyIBASXLMYLBCYCQ-LWPABBACSA-N
MW429.75 g/mol
LogP5.27
Rot. Bonds5

About 1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-2-methylpentyl]piperazine;hydrochloride

1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-2-methylpentyl]piperazine;hydrochloride (PubChem CID 171170523) has the molecular formula C17H25BrClF3N2 and a molecular weight of 429.75 g/mol. Its IUPAC name is 1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-2-methylpentyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-2-methylpentyl]piperazine;hydrochloride
PubChem CID171170523
Molecular FormulaC17H25BrClF3N2
Molecular Weight429.75 g/mol
Exact Mass428.08
IUPAC Name1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-2-methylpentyl]piperazine;hydrochloride
SMILESCCCC(C)[C@H](c1cc(Br)cc(C(F)(F)F)c1)N1CCNCC1.Cl
InChIInChI=1S/C17H24BrF3N2.ClH/c1-3-4-12(2)16(23-7-5-22-6-8-23)13-9-14(17(19,20)21)11-15(18)10-13;/h9-12,16,22H,3-8H2,1-2H3;1H/t12?,16-;/m1./s1
InChIKeyIBASXLMYLBCYCQ-LWPABBACSA-N
XLogP5.27
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.75
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-1-[3-methoxy-5-(trifluoromethyl)phenyl]-2-methylpentyl]piperazine
CID 171171154
1-[(1S)-2-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]piperazine;hydrochloride
CID 171162908
1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]hexyl]piperazine
CID 171170520
1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303775
1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride
CID 171305667
1-[(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]-2-methylpentyl]piperazine;hydrochloride
CID 171167614
1-[(1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine
CID 171165211
1-[(1R)-1-(4-bromo-2,6-difluorophenyl)-2-methylpentyl]piperazine
CID 171170472
1-[(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylpentyl]piperazine;hydrochloride
CID 171166477
(4S)-4-[3-bromo-5-(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol
CID 171174495
1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride
CID 171165350
1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]butyl]piperazine;dihydrochloride
CID 171279095

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-2-methylpentyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-2-methylpentyl]piperazine;hydrochloride (CID 171170523) is 1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-2-methylpentyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-2-methylpentyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-2-methylpentyl]piperazine;hydrochloride is CCCC(C)[C@H](c1cc(Br)cc(C(F)(F)F)c1)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-2-methylpentyl]piperazine;hydrochloride?
The InChIKey is IBASXLMYLBCYCQ-LWPABBACSA-N. The full InChI is InChI=1S/C17H24BrF3N2.ClH/c1-3-4-12(2)16(23-7-5-22-6-8-23)13-9-14(17(19,20)21)11-15(18)10-13;/h9-12,16,22H,3-8H2,1-2H3;1H/t12?,16-;/m1./s1.
What are the key properties of 1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-2-methylpentyl]piperazine;hydrochloride?
1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-2-methylpentyl]piperazine;hydrochloride has a molecular weight of 429.75 g/mol, XLogP of 5.27, 5 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]-2-methylpentyl]piperazine;hydrochloride is sourced from PubChem (CID 171170523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).