3-chloro-N,N-dimethyl-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]aniline

C14H19ClF3N3 — CID 171294528

IUPAC3-chloro-N,N-dimethyl-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]aniline
SMILESCN(C)c1ccc([C@H](N2CCNCC2)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C14H19ClF3N3/c1-20(2)10-3-4-11(12(15)9-10)13(14(16,17)18)21-7-5-19-6-8-21/h3-4,9,13,19H,5-8H2,1-2H3/t13-/m0/s1
InChIKeyIMNSXQIFYPVBQO-ZDUSSCGKSA-N
MW321.77 g/mol
LogP2.91
Rot. Bonds3

About 3-chloro-N,N-dimethyl-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]aniline

3-chloro-N,N-dimethyl-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]aniline (PubChem CID 171294528) has the molecular formula C14H19ClF3N3 and a molecular weight of 321.77 g/mol. Its IUPAC name is 3-chloro-N,N-dimethyl-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]aniline.

Molecular Properties

Compound Name3-chloro-N,N-dimethyl-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]aniline
PubChem CID171294528
Molecular FormulaC14H19ClF3N3
Molecular Weight321.77 g/mol
Exact Mass321.12
IUPAC Name3-chloro-N,N-dimethyl-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]aniline
SMILESCN(C)c1ccc([C@H](N2CCNCC2)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C14H19ClF3N3/c1-20(2)10-3-4-11(12(15)9-10)13(14(16,17)18)21-7-5-19-6-8-21/h3-4,9,13,19H,5-8H2,1-2H3/t13-/m0/s1
InChIKeyIMNSXQIFYPVBQO-ZDUSSCGKSA-N
XLogP2.91
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.77
LogP ≤ 52.91
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)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]aniline;dihydrochloride
CID 171304007
3-chloro-N,N-dimethyl-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]aniline
CID 171304008
1-[(1R)-1-(2-chlorophenyl)-2,2,2-trifluoroethyl]piperazine
CID 171180957
1-[(1S)-1-(4-chloro-2-methylphenyl)-2,2,2-trifluoroethyl]piperazine
CID 171177581
1-[(1R)-1-(4-chloro-2-methylphenyl)-2,2,2-trifluoroethyl]piperazine
CID 171180965
1-[(1R)-1-(4-chloro-2-fluorophenyl)-2,2,2-trifluoroethyl]piperazine
CID 171179102
3-chloro-N,N-dimethyl-4-[(1S)-1-piperazin-1-ylpentyl]aniline
CID 171309527
3-chloro-N,N-dimethyl-4-[(1R)-1-piperazin-1-ylpentyl]aniline
CID 171308229
3-chloro-4-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-N,N-dimethylaniline;dihydrochloride
CID 171294553
1-[(1R)-1-(5-chloro-2-fluorophenyl)-2,2,2-trifluoroethyl]piperazine
CID 171178960
1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]piperazine
CID 171176606
1-[(1R)-1-(5-bromo-2-chlorophenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171179269

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N,N-dimethyl-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]aniline?
The IUPAC name of 3-chloro-N,N-dimethyl-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]aniline (CID 171294528) is 3-chloro-N,N-dimethyl-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]aniline.
What is the SMILES notation for 3-chloro-N,N-dimethyl-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]aniline?
The canonical SMILES for 3-chloro-N,N-dimethyl-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]aniline is CN(C)c1ccc([C@H](N2CCNCC2)C(F)(F)F)c(Cl)c1.
What is the InChIKey of 3-chloro-N,N-dimethyl-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]aniline?
The InChIKey is IMNSXQIFYPVBQO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H19ClF3N3/c1-20(2)10-3-4-11(12(15)9-10)13(14(16,17)18)21-7-5-19-6-8-21/h3-4,9,13,19H,5-8H2,1-2H3/t13-/m0/s1.
What are the key properties of 3-chloro-N,N-dimethyl-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]aniline?
3-chloro-N,N-dimethyl-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]aniline has a molecular weight of 321.77 g/mol, XLogP of 2.91, 3 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-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]aniline is sourced from PubChem (CID 171294528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).