1-[(1S)-4,4,4-trifluoro-1-(5-fluoro-2-methoxyphenyl)butyl]piperazine;hydrochloride

C15H21ClF4N2O — CID 171164790

IUPAC1-[(1S)-4,4,4-trifluoro-1-(5-fluoro-2-methoxyphenyl)butyl]piperazine;hydrochloride
SMILESCOc1ccc(F)cc1[C@H](CCC(F)(F)F)N1CCNCC1.Cl
InChIInChI=1S/C15H20F4N2O.ClH/c1-22-14-3-2-11(16)10-12(14)13(4-5-15(17,18)19)21-8-6-20-7-9-21;/h2-3,10,13,20H,4-9H2,1H3;1H/t13-;/m0./s1
InChIKeyVOBTUWOTSMBAJK-ZOWNYOTGSA-N
MW356.79 g/mol
LogP3.54
Rot. Bonds5

About 1-[(1S)-4,4,4-trifluoro-1-(5-fluoro-2-methoxyphenyl)butyl]piperazine;hydrochloride

1-[(1S)-4,4,4-trifluoro-1-(5-fluoro-2-methoxyphenyl)butyl]piperazine;hydrochloride (PubChem CID 171164790) has the molecular formula C15H21ClF4N2O and a molecular weight of 356.79 g/mol. Its IUPAC name is 1-[(1S)-4,4,4-trifluoro-1-(5-fluoro-2-methoxyphenyl)butyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-4,4,4-trifluoro-1-(5-fluoro-2-methoxyphenyl)butyl]piperazine;hydrochloride
PubChem CID171164790
Molecular FormulaC15H21ClF4N2O
Molecular Weight356.79 g/mol
Exact Mass356.13
IUPAC Name1-[(1S)-4,4,4-trifluoro-1-(5-fluoro-2-methoxyphenyl)butyl]piperazine;hydrochloride
SMILESCOc1ccc(F)cc1[C@H](CCC(F)(F)F)N1CCNCC1.Cl
InChIInChI=1S/C15H20F4N2O.ClH/c1-22-14-3-2-11(16)10-12(14)13(4-5-15(17,18)19)21-8-6-20-7-9-21;/h2-3,10,13,20H,4-9H2,1H3;1H/t13-;/m0./s1
InChIKeyVOBTUWOTSMBAJK-ZOWNYOTGSA-N
XLogP3.54
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.79
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-3-fluoro-1-(5-fluoro-2-methoxyphenyl)propyl]piperazine;hydrochloride
CID 171170190
1-[(1R)-1-(2,5-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303391
1-[(1S)-4,4,4-trifluoro-1-(2-methoxyphenyl)butyl]piperazine;dihydrochloride
CID 171302441
1-[(1S)-1-(5-fluoro-2-methoxyphenyl)pentyl]piperazine;hydrochloride
CID 171164755
1-[(1R)-1-(5-fluoro-2-methoxyphenyl)pent-4-enyl]piperazine;dihydrochloride
CID 171290387
1-[(1S)-1-(5-fluoro-2-methoxyphenyl)pent-4-enyl]piperazine;dihydrochloride
CID 171277762
1-[(1R)-1-(5-fluoro-2-methoxyphenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171170121
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
1-[(1R)-1-(2-chloro-5-fluorophenyl)-4,4,4-trifluorobutyl]piperazine
CID 171169817
1-[(1S)-1-(2-bromo-5-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302555

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-4,4,4-trifluoro-1-(5-fluoro-2-methoxyphenyl)butyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-4,4,4-trifluoro-1-(5-fluoro-2-methoxyphenyl)butyl]piperazine;hydrochloride (CID 171164790) is 1-[(1S)-4,4,4-trifluoro-1-(5-fluoro-2-methoxyphenyl)butyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-4,4,4-trifluoro-1-(5-fluoro-2-methoxyphenyl)butyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-4,4,4-trifluoro-1-(5-fluoro-2-methoxyphenyl)butyl]piperazine;hydrochloride is COc1ccc(F)cc1[C@H](CCC(F)(F)F)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1S)-4,4,4-trifluoro-1-(5-fluoro-2-methoxyphenyl)butyl]piperazine;hydrochloride?
The InChIKey is VOBTUWOTSMBAJK-ZOWNYOTGSA-N. The full InChI is InChI=1S/C15H20F4N2O.ClH/c1-22-14-3-2-11(16)10-12(14)13(4-5-15(17,18)19)21-8-6-20-7-9-21;/h2-3,10,13,20H,4-9H2,1H3;1H/t13-;/m0./s1.
What are the key properties of 1-[(1S)-4,4,4-trifluoro-1-(5-fluoro-2-methoxyphenyl)butyl]piperazine;hydrochloride?
1-[(1S)-4,4,4-trifluoro-1-(5-fluoro-2-methoxyphenyl)butyl]piperazine;hydrochloride has a molecular weight of 356.79 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-4,4,4-trifluoro-1-(5-fluoro-2-methoxyphenyl)butyl]piperazine;hydrochloride is sourced from PubChem (CID 171164790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).