3,5-dimethoxy-2-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride

C16H25Cl2F3N2O3 — CID 171303773

IUPAC3,5-dimethoxy-2-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
SMILESCOc1cc(O)c([C@@H](CCC(F)(F)F)N2CCNCC2)c(OC)c1.Cl.Cl
InChIInChI=1S/C16H23F3N2O3.2ClH/c1-23-11-9-13(22)15(14(10-11)24-2)12(3-4-16(17,18)19)21-7-5-20-6-8-21;;/h9-10,12,20,22H,3-8H2,1-2H3;2*1H/t12-;;/m1../s1
InChIKeyMRKJIKZAWDAXRR-CURYUGHLSA-N
MW421.29 g/mol
LogP3.54
Rot. Bonds6

About 3,5-dimethoxy-2-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride

3,5-dimethoxy-2-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride (PubChem CID 171303773) has the molecular formula C16H25Cl2F3N2O3 and a molecular weight of 421.29 g/mol. Its IUPAC name is 3,5-dimethoxy-2-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride.

Molecular Properties

Compound Name3,5-dimethoxy-2-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
PubChem CID171303773
Molecular FormulaC16H25Cl2F3N2O3
Molecular Weight421.29 g/mol
Exact Mass420.12
IUPAC Name3,5-dimethoxy-2-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
SMILESCOc1cc(O)c([C@@H](CCC(F)(F)F)N2CCNCC2)c(OC)c1.Cl.Cl
InChIInChI=1S/C16H23F3N2O3.2ClH/c1-23-11-9-13(22)15(14(10-11)24-2)12(3-4-16(17,18)19)21-7-5-20-6-8-21;;/h9-10,12,20,22H,3-8H2,1-2H3;2*1H/t12-;;/m1../s1
InChIKeyMRKJIKZAWDAXRR-CURYUGHLSA-N
XLogP3.54
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.29
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethoxy-2-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171278900
3,5-dimethoxy-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171278932
3-methoxy-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
CID 171167936
3,5-dimethoxy-2-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171305381
2,6-dimethoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171168552
1-[(1S)-1-(2,6-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302479
2-methoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171303539
1-[(1R)-1-(3,5-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171168494
1-[(1S)-1-(2,4-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171163322
3,5-dimethoxy-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol
CID 171164214
1-[(1R)-1-(2,5-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303391
4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]-3,5-dimethoxyphenol;hydrochloride
CID 171189535

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-2-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The IUPAC name of 3,5-dimethoxy-2-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride (CID 171303773) is 3,5-dimethoxy-2-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride.
What is the SMILES notation for 3,5-dimethoxy-2-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The canonical SMILES for 3,5-dimethoxy-2-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride is COc1cc(O)c([C@@H](CCC(F)(F)F)N2CCNCC2)c(OC)c1.Cl.Cl.
What is the InChIKey of 3,5-dimethoxy-2-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The InChIKey is MRKJIKZAWDAXRR-CURYUGHLSA-N. The full InChI is InChI=1S/C16H23F3N2O3.2ClH/c1-23-11-9-13(22)15(14(10-11)24-2)12(3-4-16(17,18)19)21-7-5-20-6-8-21;;/h9-10,12,20,22H,3-8H2,1-2H3;2*1H/t12-;;/m1../s1.
What are the key properties of 3,5-dimethoxy-2-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
3,5-dimethoxy-2-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride has a molecular weight of 421.29 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-2-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride is sourced from PubChem (CID 171303773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).