1-[(1S)-1-(4-chloro-2-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride

C14H19Cl3F4N2 — CID 171302569

IUPAC1-[(1S)-1-(4-chloro-2-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
SMILESCl.Cl.Fc1cc(Cl)ccc1[C@H](CCC(F)(F)F)N1CCNCC1
InChIInChI=1S/C14H17ClF4N2.2ClH/c15-10-1-2-11(12(16)9-10)13(3-4-14(17,18)19)21-7-5-20-6-8-21;;/h1-2,9,13,20H,3-8H2;2*1H/t13-;;/m0../s1
InChIKeyWNENVQIEJLKCFZ-GXKRWWSZSA-N
MW397.67 g/mol
LogP4.61
Rot. Bonds4

About 1-[(1S)-1-(4-chloro-2-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride

1-[(1S)-1-(4-chloro-2-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride (PubChem CID 171302569) has the molecular formula C14H19Cl3F4N2 and a molecular weight of 397.67 g/mol. Its IUPAC name is 1-[(1S)-1-(4-chloro-2-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(4-chloro-2-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
PubChem CID171302569
Molecular FormulaC14H19Cl3F4N2
Molecular Weight397.67 g/mol
Exact Mass396.05
IUPAC Name1-[(1S)-1-(4-chloro-2-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
SMILESCl.Cl.Fc1cc(Cl)ccc1[C@H](CCC(F)(F)F)N1CCNCC1
InChIInChI=1S/C14H17ClF4N2.2ClH/c15-10-1-2-11(12(16)9-10)13(3-4-14(17,18)19)21-7-5-20-6-8-21;;/h1-2,9,13,20H,3-8H2;2*1H/t13-;;/m0../s1
InChIKeyWNENVQIEJLKCFZ-GXKRWWSZSA-N
XLogP4.61
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.67
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(1S)-1-(4-chloro-2-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride 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-(2-bromo-4-chlorophenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171169392
1-[(1R)-1-(4-chloro-2-fluorophenyl)-3-fluoropropyl]piperazine
CID 171169195
1-[(1R)-1-(4-chloro-2-methylphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171172615
(4S)-4-(4-chloro-2-fluorophenyl)-4-piperazin-1-ylbutan-1-ol
CID 171174262
1-[(1R)-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butyl]piperazine;dihydrochloride
CID 171303885
(2R)-2-(4-chloro-2-fluorophenyl)-2-piperazin-1-ylethanol
CID 171174264
1-[(1S)-4,4,4-trifluoro-1-(2-fluoro-5-iodophenyl)butyl]piperazine;dihydrochloride
CID 171303191
1-[(1R)-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butyl]piperazine
CID 171171915
1-[(1R)-1-(2-chloro-5-fluorophenyl)-4,4,4-trifluorobutyl]piperazine
CID 171169817
1-[(1S)-1-(5-bromo-2-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302451
1-[(1S)-4,4,4-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride
CID 171166361
(3S)-3-[4-chloro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174500

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-chloro-2-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(4-chloro-2-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride (CID 171302569) is 1-[(1S)-1-(4-chloro-2-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(4-chloro-2-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(4-chloro-2-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride is Cl.Cl.Fc1cc(Cl)ccc1[C@H](CCC(F)(F)F)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(4-chloro-2-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride?
The InChIKey is WNENVQIEJLKCFZ-GXKRWWSZSA-N. The full InChI is InChI=1S/C14H17ClF4N2.2ClH/c15-10-1-2-11(12(16)9-10)13(3-4-14(17,18)19)21-7-5-20-6-8-21;;/h1-2,9,13,20H,3-8H2;2*1H/t13-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(4-chloro-2-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride?
1-[(1S)-1-(4-chloro-2-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride has a molecular weight of 397.67 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-chloro-2-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride is sourced from PubChem (CID 171302569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).