1-[(1R)-1-(2,5-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride

C16H24ClF3N2 — CID 171173102

IUPAC1-[(1R)-1-(2,5-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
SMILESCc1ccc(C)c([C@@H](CCC(F)(F)F)N2CCNCC2)c1.Cl
InChIInChI=1S/C16H23F3N2.ClH/c1-12-3-4-13(2)14(11-12)15(5-6-16(17,18)19)21-9-7-20-8-10-21;/h3-4,11,15,20H,5-10H2,1-2H3;1H/t15-;/m1./s1
InChIKeyPHIWZMQLMBROBE-XFULWGLBSA-N
MW336.83 g/mol
LogP4.01
Rot. Bonds4

About 1-[(1R)-1-(2,5-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride

1-[(1R)-1-(2,5-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride (PubChem CID 171173102) has the molecular formula C16H24ClF3N2 and a molecular weight of 336.83 g/mol. Its IUPAC name is 1-[(1R)-1-(2,5-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(2,5-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
PubChem CID171173102
Molecular FormulaC16H24ClF3N2
Molecular Weight336.83 g/mol
Exact Mass336.16
IUPAC Name1-[(1R)-1-(2,5-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
SMILESCc1ccc(C)c([C@@H](CCC(F)(F)F)N2CCNCC2)c1.Cl
InChIInChI=1S/C16H23F3N2.ClH/c1-12-3-4-13(2)14(11-12)15(5-6-16(17,18)19)21-9-7-20-8-10-21;/h3-4,11,15,20H,5-10H2,1-2H3;1H/t15-;/m1./s1
InChIKeyPHIWZMQLMBROBE-XFULWGLBSA-N
XLogP4.01
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.83
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-4,4,4-trifluoro-1-(5-fluoro-2-methylphenyl)butyl]piperazine;dihydrochloride
CID 171302665
1-[(1R)-4,4,4-trifluoro-1-(5-fluoro-2-methylphenyl)butyl]piperazine
CID 171169673
1-[(1S)-4,4,4-trifluoro-1-(5-fluoro-2-methylphenyl)butyl]piperazine
CID 171164341
(3R)-3-(2,5-dimethylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189349
(2R)-2-(2,5-dimethylphenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171183677
1-[(1R)-1-(2,3-difluoro-4-methylphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171171999
1-[(1S)-4,4,4-trifluoro-1-(4-methylphenyl)butyl]piperazine;dihydrochloride
CID 171303015
1-[(1S)-1-(2,6-difluoro-3-methylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171166538
2-(2,5-dimethylphenyl)-N,N-dimethyl-2-piperazin-1-ylethanamine
CID 82302460
1-[(1R)-1-(4-chloro-2-methylphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171172615
1-[(1S)-1-(3-chloro-4-methylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171164324
1-[(1S)-1-(2,5-dimethylphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171283999

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2,5-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1R)-1-(2,5-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride (CID 171173102) is 1-[(1R)-1-(2,5-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1R)-1-(2,5-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1R)-1-(2,5-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride is Cc1ccc(C)c([C@@H](CCC(F)(F)F)N2CCNCC2)c1.Cl.
What is the InChIKey of 1-[(1R)-1-(2,5-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride?
The InChIKey is PHIWZMQLMBROBE-XFULWGLBSA-N. The full InChI is InChI=1S/C16H23F3N2.ClH/c1-12-3-4-13(2)14(11-12)15(5-6-16(17,18)19)21-9-7-20-8-10-21;/h3-4,11,15,20H,5-10H2,1-2H3;1H/t15-;/m1./s1.
What are the key properties of 1-[(1R)-1-(2,5-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride?
1-[(1R)-1-(2,5-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride has a molecular weight of 336.83 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2,5-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride is sourced from PubChem (CID 171173102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).