2-[(1R)-1-piperazin-1-ylbutyl]-6-(trifluoromethoxy)phenol;dihydrochloride

C15H23Cl2F3N2O2 — CID 171301823

IUPAC2-[(1R)-1-piperazin-1-ylbutyl]-6-(trifluoromethoxy)phenol;dihydrochloride
SMILESCCC[C@H](c1cccc(OC(F)(F)F)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H21F3N2O2.2ClH/c1-2-4-12(20-9-7-19-8-10-20)11-5-3-6-13(14(11)21)22-15(16,17)18;;/h3,5-6,12,19,21H,2,4,7-10H2,1H3;2*1H/t12-;;/m1../s1
InChIKeyGXGUMYWADXYARA-CURYUGHLSA-N
MW391.26 g/mol
LogP3.88
Rot. Bonds5

About 2-[(1R)-1-piperazin-1-ylbutyl]-6-(trifluoromethoxy)phenol;dihydrochloride

2-[(1R)-1-piperazin-1-ylbutyl]-6-(trifluoromethoxy)phenol;dihydrochloride (PubChem CID 171301823) has the molecular formula C15H23Cl2F3N2O2 and a molecular weight of 391.26 g/mol. Its IUPAC name is 2-[(1R)-1-piperazin-1-ylbutyl]-6-(trifluoromethoxy)phenol;dihydrochloride.

Molecular Properties

Compound Name2-[(1R)-1-piperazin-1-ylbutyl]-6-(trifluoromethoxy)phenol;dihydrochloride
PubChem CID171301823
Molecular FormulaC15H23Cl2F3N2O2
Molecular Weight391.26 g/mol
Exact Mass390.11
IUPAC Name2-[(1R)-1-piperazin-1-ylbutyl]-6-(trifluoromethoxy)phenol;dihydrochloride
SMILESCCC[C@H](c1cccc(OC(F)(F)F)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H21F3N2O2.2ClH/c1-2-4-12(20-9-7-19-8-10-20)11-5-3-6-13(14(11)21)22-15(16,17)18;;/h3,5-6,12,19,21H,2,4,7-10H2,1H3;2*1H/t12-;;/m1../s1
InChIKeyGXGUMYWADXYARA-CURYUGHLSA-N
XLogP3.88
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.26
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-(trifluoromethoxy)phenol
CID 171299324
2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-(trifluoromethoxy)phenol
CID 171301804
2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-6-(trifluoromethoxy)phenol;dihydrochloride
CID 171299347
2-ethoxy-6-[(1R)-1-piperazin-1-ylbutyl]phenol
CID 171296646
3-[(1R)-1-piperazin-1-ylbutyl]benzene-1,2-diol;dihydrochloride
CID 171287330
2-fluoro-6-[(1S)-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171162750
3-[(1R)-1-piperazin-1-ylbutyl]benzene-1,2-diol
CID 171287329
2-methyl-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171294452
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]butyl]piperazine;dihydrochloride
CID 171279394
1-[(1S)-3-fluoro-1-[2-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride
CID 171166620
2-methoxy-6-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171281629
1-[(1R)-1-(2-methoxyphenyl)butyl]piperazine;dihydrochloride
CID 171286917

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-piperazin-1-ylbutyl]-6-(trifluoromethoxy)phenol;dihydrochloride?
The IUPAC name of 2-[(1R)-1-piperazin-1-ylbutyl]-6-(trifluoromethoxy)phenol;dihydrochloride (CID 171301823) is 2-[(1R)-1-piperazin-1-ylbutyl]-6-(trifluoromethoxy)phenol;dihydrochloride.
What is the SMILES notation for 2-[(1R)-1-piperazin-1-ylbutyl]-6-(trifluoromethoxy)phenol;dihydrochloride?
The canonical SMILES for 2-[(1R)-1-piperazin-1-ylbutyl]-6-(trifluoromethoxy)phenol;dihydrochloride is CCC[C@H](c1cccc(OC(F)(F)F)c1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 2-[(1R)-1-piperazin-1-ylbutyl]-6-(trifluoromethoxy)phenol;dihydrochloride?
The InChIKey is GXGUMYWADXYARA-CURYUGHLSA-N. The full InChI is InChI=1S/C15H21F3N2O2.2ClH/c1-2-4-12(20-9-7-19-8-10-20)11-5-3-6-13(14(11)21)22-15(16,17)18;;/h3,5-6,12,19,21H,2,4,7-10H2,1H3;2*1H/t12-;;/m1../s1.
What are the key properties of 2-[(1R)-1-piperazin-1-ylbutyl]-6-(trifluoromethoxy)phenol;dihydrochloride?
2-[(1R)-1-piperazin-1-ylbutyl]-6-(trifluoromethoxy)phenol;dihydrochloride has a molecular weight of 391.26 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-piperazin-1-ylbutyl]-6-(trifluoromethoxy)phenol;dihydrochloride is sourced from PubChem (CID 171301823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).