1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride

C17H26Cl3F3N2 — CID 171308402

IUPAC1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
SMILESCCCCC[C@H](c1ccc(C(F)(F)F)c(Cl)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H24ClF3N2.2ClH/c1-2-3-4-5-16(23-10-8-22-9-11-23)13-6-7-14(15(18)12-13)17(19,20)21;;/h6-7,12,16,22H,2-5,8-11H2,1H3;2*1H/t16-;;/m1../s1
InChIKeyDTJPDIILXWSQSU-GGMCWBHBSA-N
MW421.76 g/mol
LogP5.73
Rot. Bonds6

About 1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride

1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride (PubChem CID 171308402) has the molecular formula C17H26Cl3F3N2 and a molecular weight of 421.76 g/mol. Its IUPAC name is 1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
PubChem CID171308402
Molecular FormulaC17H26Cl3F3N2
Molecular Weight421.76 g/mol
Exact Mass420.11
IUPAC Name1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
SMILESCCCCC[C@H](c1ccc(C(F)(F)F)c(Cl)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H24ClF3N2.2ClH/c1-2-3-4-5-16(23-10-8-22-9-11-23)13-6-7-14(15(18)12-13)17(19,20)21;;/h6-7,12,16,22H,2-5,8-11H2,1H3;2*1H/t16-;;/m1../s1
InChIKeyDTJPDIILXWSQSU-GGMCWBHBSA-N
XLogP5.73
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.76
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
CID 171309700
1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171172858
(4R)-4-[3-chloro-4-(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol
CID 171174087
1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine
CID 171172857
1-[(1R)-1-(3-chloro-4-methylphenyl)hexyl]piperazine;dihydrochloride
CID 171307770
1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]hexyl]piperazine;hydrochloride
CID 171170981
(3R)-3-[3-chloro-4-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol
CID 171174033
(2R)-2-[3-chloro-4-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride
CID 171174831
1-[(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]pent-4-enyl]piperazine;dihydrochloride
CID 171283528
1-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]pentyl]piperazine;hydrochloride
CID 171169221
1-[(1R)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
CID 171308030
1-[(1S)-1-[4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
CID 171308640

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride (CID 171308402) is 1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride is CCCCC[C@H](c1ccc(C(F)(F)F)c(Cl)c1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride?
The InChIKey is DTJPDIILXWSQSU-GGMCWBHBSA-N. The full InChI is InChI=1S/C17H24ClF3N2.2ClH/c1-2-3-4-5-16(23-10-8-22-9-11-23)13-6-7-14(15(18)12-13)17(19,20)21;;/h6-7,12,16,22H,2-5,8-11H2,1H3;2*1H/t16-;;/m1../s1.
What are the key properties of 1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride?
1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride has a molecular weight of 421.76 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride is sourced from PubChem (CID 171308402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).