1-[(1R)-3-fluoro-1-[2-methoxy-5-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride

C15H21ClF4N2O2 — CID 171171231

IUPAC1-[(1R)-3-fluoro-1-[2-methoxy-5-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride
SMILESCOc1ccc(OC(F)(F)F)cc1[C@@H](CCF)N1CCNCC1.Cl
InChIInChI=1S/C15H20F4N2O2.ClH/c1-22-14-3-2-11(23-15(17,18)19)10-12(14)13(4-5-16)21-8-6-20-7-9-21;/h2-3,10,13,20H,4-9H2,1H3;1H/t13-;/m1./s1
InChIKeyPTPPJQBJDYMFKS-BTQNPOSSSA-N
MW372.79 g/mol
LogP3.32
Rot. Bonds6

About 1-[(1R)-3-fluoro-1-[2-methoxy-5-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride

1-[(1R)-3-fluoro-1-[2-methoxy-5-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride (PubChem CID 171171231) has the molecular formula C15H21ClF4N2O2 and a molecular weight of 372.79 g/mol. Its IUPAC name is 1-[(1R)-3-fluoro-1-[2-methoxy-5-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1R)-3-fluoro-1-[2-methoxy-5-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride
PubChem CID171171231
Molecular FormulaC15H21ClF4N2O2
Molecular Weight372.79 g/mol
Exact Mass372.12
IUPAC Name1-[(1R)-3-fluoro-1-[2-methoxy-5-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride
SMILESCOc1ccc(OC(F)(F)F)cc1[C@@H](CCF)N1CCNCC1.Cl
InChIInChI=1S/C15H20F4N2O2.ClH/c1-22-14-3-2-11(23-15(17,18)19)10-12(14)13(4-5-16)21-8-6-20-7-9-21;/h2-3,10,13,20H,4-9H2,1H3;1H/t13-;/m1./s1
InChIKeyPTPPJQBJDYMFKS-BTQNPOSSSA-N
XLogP3.32
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.79
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol
CID 171174639
(4R)-4-[2-methoxy-5-(trifluoromethoxy)phenyl]-4-piperazin-1-ylbutan-1-ol;hydrochloride
CID 171173831
(3R)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306932
1-[(1R)-1-(2,5-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303391
1-[(1R)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride
CID 171171225
1-[(1S)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]ethyl]piperazine;dihydrochloride
CID 171279670
1-[(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]butyl]piperazine;dihydrochloride
CID 171284357
1-[(1R)-3-fluoro-1-(5-fluoro-2-methoxyphenyl)propyl]piperazine;hydrochloride
CID 171170190
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-fluoropropyl]piperazine;hydrochloride
CID 171165668
1-[(1S)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]-2-methylbutyl]piperazine;dihydrochloride
CID 171305433
1-[(1R)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]-2-methylbutyl]piperazine;dihydrochloride
CID 171304667
1-[(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propyl]piperazine;dihydrochloride
CID 171284340

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-3-fluoro-1-[2-methoxy-5-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1R)-3-fluoro-1-[2-methoxy-5-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride (CID 171171231) is 1-[(1R)-3-fluoro-1-[2-methoxy-5-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1R)-3-fluoro-1-[2-methoxy-5-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1R)-3-fluoro-1-[2-methoxy-5-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride is COc1ccc(OC(F)(F)F)cc1[C@@H](CCF)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1R)-3-fluoro-1-[2-methoxy-5-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride?
The InChIKey is PTPPJQBJDYMFKS-BTQNPOSSSA-N. The full InChI is InChI=1S/C15H20F4N2O2.ClH/c1-22-14-3-2-11(23-15(17,18)19)10-12(14)13(4-5-16)21-8-6-20-7-9-21;/h2-3,10,13,20H,4-9H2,1H3;1H/t13-;/m1./s1.
What are the key properties of 1-[(1R)-3-fluoro-1-[2-methoxy-5-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride?
1-[(1R)-3-fluoro-1-[2-methoxy-5-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride has a molecular weight of 372.79 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-3-fluoro-1-[2-methoxy-5-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride is sourced from PubChem (CID 171171231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).