3-chloro-N,N-dimethyl-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]aniline;dihydrochloride

C15H23Cl3F3N3 — CID 171304007

IUPAC3-chloro-N,N-dimethyl-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]aniline;dihydrochloride
SMILESCN(C)c1ccc([C@@H](CC(F)(F)F)N2CCNCC2)c(Cl)c1.Cl.Cl
InChIInChI=1S/C15H21ClF3N3.2ClH/c1-21(2)11-3-4-12(13(16)9-11)14(10-15(17,18)19)22-7-5-20-6-8-22;;/h3-4,9,14,20H,5-8,10H2,1-2H3;2*1H/t14-;;/m1../s1
InChIKeyXLFDSCAUPDTAAH-FMOMHUKBSA-N
MW408.72 g/mol
LogP4.15
Rot. Bonds4

About 3-chloro-N,N-dimethyl-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]aniline;dihydrochloride

3-chloro-N,N-dimethyl-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]aniline;dihydrochloride (PubChem CID 171304007) has the molecular formula C15H23Cl3F3N3 and a molecular weight of 408.72 g/mol. Its IUPAC name is 3-chloro-N,N-dimethyl-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]aniline;dihydrochloride.

Molecular Properties

Compound Name3-chloro-N,N-dimethyl-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]aniline;dihydrochloride
PubChem CID171304007
Molecular FormulaC15H23Cl3F3N3
Molecular Weight408.72 g/mol
Exact Mass407.09
IUPAC Name3-chloro-N,N-dimethyl-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]aniline;dihydrochloride
SMILESCN(C)c1ccc([C@@H](CC(F)(F)F)N2CCNCC2)c(Cl)c1.Cl.Cl
InChIInChI=1S/C15H21ClF3N3.2ClH/c1-21(2)11-3-4-12(13(16)9-11)14(10-15(17,18)19)22-7-5-20-6-8-22;;/h3-4,9,14,20H,5-8,10H2,1-2H3;2*1H/t14-;;/m1../s1
InChIKeyXLFDSCAUPDTAAH-FMOMHUKBSA-N
XLogP4.15
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.72
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N,N-dimethyl-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]aniline
CID 171304008
1-[(1S)-1-(2,4-dichlorophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303036
3-chloro-N,N-dimethyl-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]aniline
CID 171294528
3-chloro-4-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-N,N-dimethylaniline;dihydrochloride
CID 171294553
3-chloro-N,N-dimethyl-4-[(1R)-1-piperazin-1-ylpentyl]aniline
CID 171308229
3-chloro-N,N-dimethyl-4-[(1S)-1-piperazin-1-ylpentyl]aniline
CID 171309527
1-[(1S)-1-(4-chloro-2-methylphenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303000
1-[(1S)-1-(5-chloro-2-fluorophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171163680
1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303148
1-[(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171172820
1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171302824
1-[(1R)-1-(5-bromo-2-chlorophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303608

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N,N-dimethyl-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]aniline;dihydrochloride?
The IUPAC name of 3-chloro-N,N-dimethyl-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]aniline;dihydrochloride (CID 171304007) is 3-chloro-N,N-dimethyl-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]aniline;dihydrochloride.
What is the SMILES notation for 3-chloro-N,N-dimethyl-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]aniline;dihydrochloride?
The canonical SMILES for 3-chloro-N,N-dimethyl-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]aniline;dihydrochloride is CN(C)c1ccc([C@@H](CC(F)(F)F)N2CCNCC2)c(Cl)c1.Cl.Cl.
What is the InChIKey of 3-chloro-N,N-dimethyl-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]aniline;dihydrochloride?
The InChIKey is XLFDSCAUPDTAAH-FMOMHUKBSA-N. The full InChI is InChI=1S/C15H21ClF3N3.2ClH/c1-21(2)11-3-4-12(13(16)9-11)14(10-15(17,18)19)22-7-5-20-6-8-22;;/h3-4,9,14,20H,5-8,10H2,1-2H3;2*1H/t14-;;/m1../s1.
What are the key properties of 3-chloro-N,N-dimethyl-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]aniline;dihydrochloride?
3-chloro-N,N-dimethyl-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]aniline;dihydrochloride has a molecular weight of 408.72 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N,N-dimethyl-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]aniline;dihydrochloride is sourced from PubChem (CID 171304007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).