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

C16H23ClF3N3 — CID 171304008

IUPAC3-chloro-N,N-dimethyl-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]aniline
SMILESCN(C)c1ccc([C@@H](CCC(F)(F)F)N2CCNCC2)c(Cl)c1
InChIInChI=1S/C16H23ClF3N3/c1-22(2)12-3-4-13(14(17)11-12)15(5-6-16(18,19)20)23-9-7-21-8-10-23/h3-4,11,15,21H,5-10H2,1-2H3/t15-/m1/s1
InChIKeyIVXGOTQQPLDRFZ-OAHLLOKOSA-N
MW349.83 g/mol
LogP3.69
Rot. Bonds5

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

3-chloro-N,N-dimethyl-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]aniline (PubChem CID 171304008) has the molecular formula C16H23ClF3N3 and a molecular weight of 349.83 g/mol. Its IUPAC name is 3-chloro-N,N-dimethyl-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]aniline.

Molecular Properties

Compound Name3-chloro-N,N-dimethyl-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]aniline
PubChem CID171304008
Molecular FormulaC16H23ClF3N3
Molecular Weight349.83 g/mol
Exact Mass349.15
IUPAC Name3-chloro-N,N-dimethyl-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]aniline
SMILESCN(C)c1ccc([C@@H](CCC(F)(F)F)N2CCNCC2)c(Cl)c1
InChIInChI=1S/C16H23ClF3N3/c1-22(2)12-3-4-13(14(17)11-12)15(5-6-16(18,19)20)23-9-7-21-8-10-23/h3-4,11,15,21H,5-10H2,1-2H3/t15-/m1/s1
InChIKeyIVXGOTQQPLDRFZ-OAHLLOKOSA-N
XLogP3.69
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.83
LogP ≤ 53.69
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)-1-piperazin-1-ylpentyl]aniline
CID 171308229
3-chloro-N,N-dimethyl-4-[(1S)-1-piperazin-1-ylpentyl]aniline
CID 171309527
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
1-[(1R)-1-(2-chloro-5-fluorophenyl)-4,4,4-trifluorobutyl]piperazine
CID 171169817
1-[(1R)-1-(4-chloro-2-methylphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171172615
1-[(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171172810
1-[(1S)-1-(4-chloro-2-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302569
5-(diethylamino)-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171302291
1-[(1R)-1-(2-bromo-4-chlorophenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171169392
4-[(1R)-1-amino-4,4,4-trifluorobutyl]-3-chloro-N,N-dimethylaniline;hydrochloride
CID 171212633

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N,N-dimethyl-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]aniline?
The IUPAC name of 3-chloro-N,N-dimethyl-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]aniline (CID 171304008) is 3-chloro-N,N-dimethyl-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]aniline.
What is the SMILES notation for 3-chloro-N,N-dimethyl-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]aniline?
The canonical SMILES for 3-chloro-N,N-dimethyl-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]aniline is CN(C)c1ccc([C@@H](CCC(F)(F)F)N2CCNCC2)c(Cl)c1.
What is the InChIKey of 3-chloro-N,N-dimethyl-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]aniline?
The InChIKey is IVXGOTQQPLDRFZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H23ClF3N3/c1-22(2)12-3-4-13(14(17)11-12)15(5-6-16(18,19)20)23-9-7-21-8-10-23/h3-4,11,15,21H,5-10H2,1-2H3/t15-/m1/s1.
What are the key properties of 3-chloro-N,N-dimethyl-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]aniline?
3-chloro-N,N-dimethyl-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]aniline has a molecular weight of 349.83 g/mol, XLogP of 3.69, 5 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)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]aniline is sourced from PubChem (CID 171304008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).