1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine;dihydrochloride

C17H26BrCl2F3N2 — CID 171311002

IUPAC1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine;dihydrochloride
SMILESCC(C)CC[C@H](c1cc(C(F)(F)F)ccc1Br)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H24BrF3N2.2ClH/c1-12(2)3-6-16(23-9-7-22-8-10-23)14-11-13(17(19,20)21)4-5-15(14)18;;/h4-5,11-12,16,22H,3,6-10H2,1-2H3;2*1H/t16-;;/m1../s1
InChIKeyBAGPKJDAABWVEP-GGMCWBHBSA-N
MW466.21 g/mol
LogP5.69
Rot. Bonds5

About 1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine;dihydrochloride

1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine;dihydrochloride (PubChem CID 171311002) has the molecular formula C17H26BrCl2F3N2 and a molecular weight of 466.21 g/mol. Its IUPAC name is 1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine;dihydrochloride
PubChem CID171311002
Molecular FormulaC17H26BrCl2F3N2
Molecular Weight466.21 g/mol
Exact Mass464.06
IUPAC Name1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine;dihydrochloride
SMILESCC(C)CC[C@H](c1cc(C(F)(F)F)ccc1Br)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H24BrF3N2.2ClH/c1-12(2)3-6-16(23-9-7-22-8-10-23)14-11-13(17(19,20)21)4-5-15(14)18;;/h4-5,11-12,16,22H,3,6-10H2,1-2H3;2*1H/t16-;;/m1../s1
InChIKeyBAGPKJDAABWVEP-GGMCWBHBSA-N
XLogP5.69
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.21
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine
CID 171311001
1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]pentyl]piperazine;dihydrochloride
CID 171309239
1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine;dihydrochloride
CID 171311008
1-[(1S)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine
CID 171310315
1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperazine
CID 171310345
1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-enyl]piperazine
CID 171278983
1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171170551
1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride
CID 171291593
1-[(1S)-1-(2-bromo-5-methoxyphenyl)-4-methylpentyl]piperazine;dihydrochloride
CID 171310148
1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]but-3-enyl]piperazine
CID 171165215
1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]-2-cyclopropylethyl]piperazine
CID 171170574
1-[(1S)-1-(2-bromophenyl)-4-methylpentyl]piperazine
CID 171309839

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine;dihydrochloride (CID 171311002) is 1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine;dihydrochloride is CC(C)CC[C@H](c1cc(C(F)(F)F)ccc1Br)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine;dihydrochloride?
The InChIKey is BAGPKJDAABWVEP-GGMCWBHBSA-N. The full InChI is InChI=1S/C17H24BrF3N2.2ClH/c1-12(2)3-6-16(23-9-7-22-8-10-23)14-11-13(17(19,20)21)4-5-15(14)18;;/h4-5,11-12,16,22H,3,6-10H2,1-2H3;2*1H/t16-;;/m1../s1.
What are the key properties of 1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine;dihydrochloride?
1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine;dihydrochloride has a molecular weight of 466.21 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine;dihydrochloride is sourced from PubChem (CID 171311002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).