1-[(1S)-3,3,3-trifluoro-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride

C15H19ClF6N2O2 — CID 171168021

IUPAC1-[(1S)-3,3,3-trifluoro-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride
SMILESCOc1cc(OC(F)(F)F)ccc1[C@H](CC(F)(F)F)N1CCNCC1.Cl
InChIInChI=1S/C15H18F6N2O2.ClH/c1-24-13-8-10(25-15(19,20)21)2-3-11(13)12(9-14(16,17)18)23-6-4-22-5-7-23;/h2-3,8,12,22H,4-7,9H2,1H3;1H/t12-;/m0./s1
InChIKeyKXOPFTMBMKNXJE-YDALLXLXSA-N
MW408.77 g/mol
LogP3.91
Rot. Bonds5

About 1-[(1S)-3,3,3-trifluoro-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride

1-[(1S)-3,3,3-trifluoro-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride (PubChem CID 171168021) has the molecular formula C15H19ClF6N2O2 and a molecular weight of 408.77 g/mol. Its IUPAC name is 1-[(1S)-3,3,3-trifluoro-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-3,3,3-trifluoro-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride
PubChem CID171168021
Molecular FormulaC15H19ClF6N2O2
Molecular Weight408.77 g/mol
Exact Mass408.10
IUPAC Name1-[(1S)-3,3,3-trifluoro-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride
SMILESCOc1cc(OC(F)(F)F)ccc1[C@H](CC(F)(F)F)N1CCNCC1.Cl
InChIInChI=1S/C15H18F6N2O2.ClH/c1-24-13-8-10(25-15(19,20)21)2-3-11(13)12(9-14(16,17)18)23-6-4-22-5-7-23;/h2-3,8,12,22H,4-7,9H2,1H3;1H/t12-;/m0./s1
InChIKeyKXOPFTMBMKNXJE-YDALLXLXSA-N
XLogP3.91
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.77
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propyl]piperazine;dihydrochloride
CID 171284340
1-[(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]butyl]piperazine;dihydrochloride
CID 171284357
1-[(1R)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]-2-methylbutyl]piperazine;dihydrochloride
CID 171304949
1-[(1S)-3,3,3-trifluoro-1-(4-methoxy-2-methylphenyl)propyl]piperazine;hydrochloride
CID 171167300
1-[(1S)-1-(2,4-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171163322
1-[(1S)-3,3,3-trifluoro-1-(2,4,5-trimethoxyphenyl)propyl]piperazine
CID 171163041
1-[(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropyl]piperazine
CID 171168030
1-[(1R)-3-fluoro-1-[2-methoxy-5-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride
CID 171171231
1-[(1R)-1-(2,4-dimethoxyphenyl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171274756
1-[(1R)-3,3,3-trifluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 171171043
1-[(R)-cyclobutyl-[2-methoxy-4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171296970
(4R)-4-[2-methoxy-5-(trifluoromethoxy)phenyl]-4-piperazin-1-ylbutan-1-ol;hydrochloride
CID 171173831

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-3,3,3-trifluoro-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-3,3,3-trifluoro-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride (CID 171168021) is 1-[(1S)-3,3,3-trifluoro-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-3,3,3-trifluoro-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-3,3,3-trifluoro-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride is COc1cc(OC(F)(F)F)ccc1[C@H](CC(F)(F)F)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1S)-3,3,3-trifluoro-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride?
The InChIKey is KXOPFTMBMKNXJE-YDALLXLXSA-N. The full InChI is InChI=1S/C15H18F6N2O2.ClH/c1-24-13-8-10(25-15(19,20)21)2-3-11(13)12(9-14(16,17)18)23-6-4-22-5-7-23;/h2-3,8,12,22H,4-7,9H2,1H3;1H/t12-;/m0./s1.
What are the key properties of 1-[(1S)-3,3,3-trifluoro-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride?
1-[(1S)-3,3,3-trifluoro-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride has a molecular weight of 408.77 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-3,3,3-trifluoro-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride is sourced from PubChem (CID 171168021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).