1-[(1S)-4,4,4-trifluoro-1-(4-methylphenyl)butyl]piperazine;dihydrochloride

C15H23Cl2F3N2 — CID 171303015

IUPAC1-[(1S)-4,4,4-trifluoro-1-(4-methylphenyl)butyl]piperazine;dihydrochloride
SMILESCc1ccc([C@H](CCC(F)(F)F)N2CCNCC2)cc1.Cl.Cl
InChIInChI=1S/C15H21F3N2.2ClH/c1-12-2-4-13(5-3-12)14(6-7-15(16,17)18)20-10-8-19-9-11-20;;/h2-5,14,19H,6-11H2,1H3;2*1H/t14-;;/m0../s1
InChIKeyDAIAVTHBMLZDQW-UTLKBRERSA-N
MW359.26 g/mol
LogP4.13
Rot. Bonds4

About 1-[(1S)-4,4,4-trifluoro-1-(4-methylphenyl)butyl]piperazine;dihydrochloride

1-[(1S)-4,4,4-trifluoro-1-(4-methylphenyl)butyl]piperazine;dihydrochloride (PubChem CID 171303015) has the molecular formula C15H23Cl2F3N2 and a molecular weight of 359.26 g/mol. Its IUPAC name is 1-[(1S)-4,4,4-trifluoro-1-(4-methylphenyl)butyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-4,4,4-trifluoro-1-(4-methylphenyl)butyl]piperazine;dihydrochloride
PubChem CID171303015
Molecular FormulaC15H23Cl2F3N2
Molecular Weight359.26 g/mol
Exact Mass358.12
IUPAC Name1-[(1S)-4,4,4-trifluoro-1-(4-methylphenyl)butyl]piperazine;dihydrochloride
SMILESCc1ccc([C@H](CCC(F)(F)F)N2CCNCC2)cc1.Cl.Cl
InChIInChI=1S/C15H21F3N2.2ClH/c1-12-2-4-13(5-3-12)14(6-7-15(16,17)18)20-10-8-19-9-11-20;;/h2-5,14,19H,6-11H2,1H3;2*1H/t14-;;/m0../s1
InChIKeyDAIAVTHBMLZDQW-UTLKBRERSA-N
XLogP4.13
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.26
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-4,4,4-trifluoro-1-(4-fluorophenyl)butyl]piperazine;dihydrochloride
CID 171302367
1-[(1S)-4,4,4-trifluoro-1-(4-iodophenyl)butyl]piperazine;hydrochloride
CID 171163757
1-[(1R)-1-(4-ethylphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303945
1-[(1S)-4,4,4-trifluoro-1-[4-(trifluoromethyl)phenyl]butyl]piperazine
CID 171162914
1-[(1R)-1-(3,5-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171169052
1-[(1R)-1-(4-ethylsulfanylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171173138
1-[(1R)-4,4,4-trifluoro-1-(4-methoxyphenyl)butyl]piperazine
CID 171168617
1-[(1S)-1-(3-chloro-4-methylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171164324
1-[(1R)-1-(4-methylphenyl)propyl]piperazine;dihydrochloride
CID 171294154
1-[(1R)-1-(4-chloro-3-methylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171172632
1-[(1R)-1-(2,5-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171173102
1-[(1S)-4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butyl]piperazine
CID 171162701

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-4,4,4-trifluoro-1-(4-methylphenyl)butyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-4,4,4-trifluoro-1-(4-methylphenyl)butyl]piperazine;dihydrochloride (CID 171303015) is 1-[(1S)-4,4,4-trifluoro-1-(4-methylphenyl)butyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-4,4,4-trifluoro-1-(4-methylphenyl)butyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-4,4,4-trifluoro-1-(4-methylphenyl)butyl]piperazine;dihydrochloride is Cc1ccc([C@H](CCC(F)(F)F)N2CCNCC2)cc1.Cl.Cl.
What is the InChIKey of 1-[(1S)-4,4,4-trifluoro-1-(4-methylphenyl)butyl]piperazine;dihydrochloride?
The InChIKey is DAIAVTHBMLZDQW-UTLKBRERSA-N. The full InChI is InChI=1S/C15H21F3N2.2ClH/c1-12-2-4-13(5-3-12)14(6-7-15(16,17)18)20-10-8-19-9-11-20;;/h2-5,14,19H,6-11H2,1H3;2*1H/t14-;;/m0../s1.
What are the key properties of 1-[(1S)-4,4,4-trifluoro-1-(4-methylphenyl)butyl]piperazine;dihydrochloride?
1-[(1S)-4,4,4-trifluoro-1-(4-methylphenyl)butyl]piperazine;dihydrochloride has a molecular weight of 359.26 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-4,4,4-trifluoro-1-(4-methylphenyl)butyl]piperazine;dihydrochloride is sourced from PubChem (CID 171303015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).