1-[(1S)-4,4,4-trifluoro-1-(2-fluoro-6-methoxyphenyl)butyl]piperazine;hydrochloride

C15H21ClF4N2O — CID 171166860

IUPAC1-[(1S)-4,4,4-trifluoro-1-(2-fluoro-6-methoxyphenyl)butyl]piperazine;hydrochloride
SMILESCOc1cccc(F)c1[C@H](CCC(F)(F)F)N1CCNCC1.Cl
InChIInChI=1S/C15H20F4N2O.ClH/c1-22-13-4-2-3-11(16)14(13)12(5-6-15(17,18)19)21-9-7-20-8-10-21;/h2-4,12,20H,5-10H2,1H3;1H/t12-;/m0./s1
InChIKeyAGWWNWMCFQRIKL-YDALLXLXSA-N
MW356.79 g/mol
LogP3.54
Rot. Bonds5

About 1-[(1S)-4,4,4-trifluoro-1-(2-fluoro-6-methoxyphenyl)butyl]piperazine;hydrochloride

1-[(1S)-4,4,4-trifluoro-1-(2-fluoro-6-methoxyphenyl)butyl]piperazine;hydrochloride (PubChem CID 171166860) 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-(2-fluoro-6-methoxyphenyl)butyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-4,4,4-trifluoro-1-(2-fluoro-6-methoxyphenyl)butyl]piperazine;hydrochloride
PubChem CID171166860
Molecular FormulaC15H21ClF4N2O
Molecular Weight356.79 g/mol
Exact Mass356.13
IUPAC Name1-[(1S)-4,4,4-trifluoro-1-(2-fluoro-6-methoxyphenyl)butyl]piperazine;hydrochloride
SMILESCOc1cccc(F)c1[C@H](CCC(F)(F)F)N1CCNCC1.Cl
InChIInChI=1S/C15H20F4N2O.ClH/c1-22-13-4-2-3-11(16)14(13)12(5-6-15(17,18)19)21-9-7-20-8-10-21;/h2-4,12,20H,5-10H2,1H3;1H/t12-;/m0./s1
InChIKeyAGWWNWMCFQRIKL-YDALLXLXSA-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-[(1S)-1-(2,6-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302479
3-methoxy-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
CID 171167936
1-[(1R)-2-fluoro-1-(2-fluoro-6-methoxyphenyl)ethyl]piperazine
CID 171182666
1-[(1R)-1-(2-fluoro-6-methoxyphenyl)propyl]piperazine
CID 171172230
1-[(1R)-1-(2-fluoro-6-methoxyphenyl)pent-4-enyl]piperazine
CID 171293400
1-[(1R)-1-(2,6-dimethoxyphenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171168839
1-[(1S)-4,4,4-trifluoro-1-(2-methoxyphenyl)butyl]piperazine;dihydrochloride
CID 171302441
1-[(1R)-1-(2-fluoro-6-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171293403
(3R)-2,2-difluoro-3-(2-fluoro-6-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171180842
1-[(1S)-4,4,4-trifluoro-1-(5-fluoro-2-methoxyphenyl)butyl]piperazine;hydrochloride
CID 171164790
1-[(1S)-4,4,4-trifluoro-1-(4-fluoro-3-methoxyphenyl)butyl]piperazine;dihydrochloride
CID 171302731
2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]-3-methoxyphenol;hydrochloride
CID 171167951

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-4,4,4-trifluoro-1-(2-fluoro-6-methoxyphenyl)butyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-4,4,4-trifluoro-1-(2-fluoro-6-methoxyphenyl)butyl]piperazine;hydrochloride (CID 171166860) is 1-[(1S)-4,4,4-trifluoro-1-(2-fluoro-6-methoxyphenyl)butyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-4,4,4-trifluoro-1-(2-fluoro-6-methoxyphenyl)butyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-4,4,4-trifluoro-1-(2-fluoro-6-methoxyphenyl)butyl]piperazine;hydrochloride is COc1cccc(F)c1[C@H](CCC(F)(F)F)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1S)-4,4,4-trifluoro-1-(2-fluoro-6-methoxyphenyl)butyl]piperazine;hydrochloride?
The InChIKey is AGWWNWMCFQRIKL-YDALLXLXSA-N. The full InChI is InChI=1S/C15H20F4N2O.ClH/c1-22-13-4-2-3-11(16)14(13)12(5-6-15(17,18)19)21-9-7-20-8-10-21;/h2-4,12,20H,5-10H2,1H3;1H/t12-;/m0./s1.
What are the key properties of 1-[(1S)-4,4,4-trifluoro-1-(2-fluoro-6-methoxyphenyl)butyl]piperazine;hydrochloride?
1-[(1S)-4,4,4-trifluoro-1-(2-fluoro-6-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-(2-fluoro-6-methoxyphenyl)butyl]piperazine;hydrochloride is sourced from PubChem (CID 171166860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).