N,N-diethyl-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]aniline

C17H26F3N3 — CID 171302840

IUPACN,N-diethyl-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]aniline
SMILESCCN(CC)c1ccc([C@H](CC(F)(F)F)N2CCNCC2)cc1
InChIInChI=1S/C17H26F3N3/c1-3-22(4-2)15-7-5-14(6-8-15)16(13-17(18,19)20)23-11-9-21-10-12-23/h5-8,16,21H,3-4,9-13H2,1-2H3/t16-/m0/s1
InChIKeyAJCKRKGEYQWKJU-INIZCTEOSA-N
MW329.41 g/mol
LogP3.43
Rot. Bonds6

About N,N-diethyl-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]aniline

N,N-diethyl-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]aniline (PubChem CID 171302840) has the molecular formula C17H26F3N3 and a molecular weight of 329.41 g/mol. Its IUPAC name is N,N-diethyl-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]aniline.

Molecular Properties

Compound NameN,N-diethyl-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]aniline
PubChem CID171302840
Molecular FormulaC17H26F3N3
Molecular Weight329.41 g/mol
Exact Mass329.21
IUPAC NameN,N-diethyl-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]aniline
SMILESCCN(CC)c1ccc([C@H](CC(F)(F)F)N2CCNCC2)cc1
InChIInChI=1S/C17H26F3N3/c1-3-22(4-2)15-7-5-14(6-8-15)16(13-17(18,19)20)23-11-9-21-10-12-23/h5-8,16,21H,3-4,9-13H2,1-2H3/t16-/m0/s1
InChIKeyAJCKRKGEYQWKJU-INIZCTEOSA-N
XLogP3.43
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.41
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze N,N-diethyl-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]aniline 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-(4-ethylphenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303944
(2R)-2-[4-(diethylamino)phenyl]-2-piperazin-1-ylethanol;hydrochloride
CID 171183486
1-[(1R)-1-(4-tert-butylphenyl)-3,3,3-trifluoropropyl]piperazine
CID 171169001
1-[(1R)-3,3,3-trifluoro-1-(4-iodophenyl)propyl]piperazine;dihydrochloride
CID 171303530
4-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-N,N-diethylaniline
CID 171279366
N,N-diethyl-4-[(1S)-1-piperazin-1-ylhexyl]aniline
CID 171309273
1-[(1S)-1-(4-bromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171163089
1-[(1R)-3,3,3-trifluoro-1-phenylpropyl]piperazine;hydrochloride
CID 171172722
N,N-diethyl-4-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]aniline;dihydrochloride
CID 171279375
1-[(1S)-3,3,3-trifluoro-1-(4-methylsulfonylphenyl)propyl]piperazine
CID 171162703
1-[(1S)-3,3,3-trifluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propyl]piperazine
CID 171167509
N-[4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenyl]acetamide;dihydrochloride
CID 171303739

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]aniline?
The IUPAC name of N,N-diethyl-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]aniline (CID 171302840) is N,N-diethyl-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]aniline.
What is the SMILES notation for N,N-diethyl-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]aniline?
The canonical SMILES for N,N-diethyl-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]aniline is CCN(CC)c1ccc([C@H](CC(F)(F)F)N2CCNCC2)cc1.
What is the InChIKey of N,N-diethyl-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]aniline?
The InChIKey is AJCKRKGEYQWKJU-INIZCTEOSA-N. The full InChI is InChI=1S/C17H26F3N3/c1-3-22(4-2)15-7-5-14(6-8-15)16(13-17(18,19)20)23-11-9-21-10-12-23/h5-8,16,21H,3-4,9-13H2,1-2H3/t16-/m0/s1.
What are the key properties of N,N-diethyl-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]aniline?
N,N-diethyl-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]aniline has a molecular weight of 329.41 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]aniline is sourced from PubChem (CID 171302840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).