2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,4,5-trifluorophenol;dihydrochloride

C15H23Cl2F3N2O — CID 171298789

IUPAC2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,4,5-trifluorophenol;dihydrochloride
SMILESCC(C)(C)[C@@H](c1c(O)cc(F)c(F)c1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H21F3N2O.2ClH/c1-15(2,3)14(20-6-4-19-5-7-20)11-10(21)8-9(16)12(17)13(11)18;;/h8,14,19,21H,4-7H2,1-3H3;2*1H/t14-;;/m1../s1
InChIKeyDFRSZHPMSBVJGN-FMOMHUKBSA-N
MW375.26 g/mol
LogP3.65
Rot. Bonds2

About 2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,4,5-trifluorophenol;dihydrochloride

2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,4,5-trifluorophenol;dihydrochloride (PubChem CID 171298789) has the molecular formula C15H23Cl2F3N2O and a molecular weight of 375.26 g/mol. Its IUPAC name is 2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,4,5-trifluorophenol;dihydrochloride.

Molecular Properties

Compound Name2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,4,5-trifluorophenol;dihydrochloride
PubChem CID171298789
Molecular FormulaC15H23Cl2F3N2O
Molecular Weight375.26 g/mol
Exact Mass374.11
IUPAC Name2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,4,5-trifluorophenol;dihydrochloride
SMILESCC(C)(C)[C@@H](c1c(O)cc(F)c(F)c1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H21F3N2O.2ClH/c1-15(2,3)14(20-6-4-19-5-7-20)11-10(21)8-9(16)12(17)13(11)18;;/h8,14,19,21H,4-7H2,1-3H3;2*1H/t14-;;/m1../s1
InChIKeyDFRSZHPMSBVJGN-FMOMHUKBSA-N
XLogP3.65
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.26
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,5-difluorophenol;dihydrochloride
CID 171297670
2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,6-difluorophenol;dihydrochloride
CID 171297630
2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3,4,5-trifluorophenol;dihydrochloride
CID 171301249
4-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-fluorophenol;hydrochloride
CID 171168105
2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3,4,5-trifluorophenol
CID 171301248
1-[(1S)-1-(2,6-difluoro-3-methylphenyl)-2,2-dimethylpropyl]piperazine
CID 171166562
1-[(1S)-1-(2-bromo-6-fluorophenyl)-2,2-dimethylpropyl]piperazine;hydrochloride
CID 171163897
1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2-dimethylpropyl]piperazine;hydrochloride
CID 171164728
1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171277709
1-[(1R)-1-(2-bromo-6-fluorophenyl)-2,2-dimethylpropyl]piperazine;hydrochloride
CID 171169412
2-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluorophenol;hydrochloride
CID 171168266
2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3,4,5-trifluorophenol;dihydrochloride
CID 171298785

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,4,5-trifluorophenol;dihydrochloride?
The IUPAC name of 2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,4,5-trifluorophenol;dihydrochloride (CID 171298789) is 2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,4,5-trifluorophenol;dihydrochloride.
What is the SMILES notation for 2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,4,5-trifluorophenol;dihydrochloride?
The canonical SMILES for 2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,4,5-trifluorophenol;dihydrochloride is CC(C)(C)[C@@H](c1c(O)cc(F)c(F)c1F)N1CCNCC1.Cl.Cl.
What is the InChIKey of 2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,4,5-trifluorophenol;dihydrochloride?
The InChIKey is DFRSZHPMSBVJGN-FMOMHUKBSA-N. The full InChI is InChI=1S/C15H21F3N2O.2ClH/c1-15(2,3)14(20-6-4-19-5-7-20)11-10(21)8-9(16)12(17)13(11)18;;/h8,14,19,21H,4-7H2,1-3H3;2*1H/t14-;;/m1../s1.
What are the key properties of 2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,4,5-trifluorophenol;dihydrochloride?
2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,4,5-trifluorophenol;dihydrochloride has a molecular weight of 375.26 g/mol, XLogP of 3.65, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,4,5-trifluorophenol;dihydrochloride is sourced from PubChem (CID 171298789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).