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

C15H24Cl2F2N2O — CID 171297670

IUPAC2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,5-difluorophenol;dihydrochloride
SMILESCC(C)(C)[C@@H](c1c(O)cc(F)cc1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H22F2N2O.2ClH/c1-15(2,3)14(19-6-4-18-5-7-19)13-11(17)8-10(16)9-12(13)20;;/h8-9,14,18,20H,4-7H2,1-3H3;2*1H/t14-;;/m1../s1
InChIKeyRZCSLGQBXXEEJK-FMOMHUKBSA-N
MW357.27 g/mol
LogP3.51
Rot. Bonds2

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

2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,5-difluorophenol;dihydrochloride (PubChem CID 171297670) has the molecular formula C15H24Cl2F2N2O and a molecular weight of 357.27 g/mol. Its IUPAC name is 2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,5-difluorophenol;dihydrochloride.

Molecular Properties

Compound Name2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,5-difluorophenol;dihydrochloride
PubChem CID171297670
Molecular FormulaC15H24Cl2F2N2O
Molecular Weight357.27 g/mol
Exact Mass356.12
IUPAC Name2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,5-difluorophenol;dihydrochloride
SMILESCC(C)(C)[C@@H](c1c(O)cc(F)cc1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H22F2N2O.2ClH/c1-15(2,3)14(19-6-4-18-5-7-19)13-11(17)8-10(16)9-12(13)20;;/h8-9,14,18,20H,4-7H2,1-3H3;2*1H/t14-;;/m1../s1
InChIKeyRZCSLGQBXXEEJK-FMOMHUKBSA-N
XLogP3.51
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.27
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,4,5-trifluorophenol;dihydrochloride
CID 171298789
2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,6-difluorophenol;dihydrochloride
CID 171297630
4-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-fluorophenol;hydrochloride
CID 171168105
1-[(1S)-1-(3,5-difluorophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171277274
1-[(1S)-2,2,2-trifluoro-1-(2,4,6-trifluorophenyl)ethyl]piperazine;dihydrochloride
CID 171290146
3,5-difluoro-2-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171300143
3,5-difluoro-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171297640
2-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluorophenol;hydrochloride
CID 171168266
2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluoro-6-methylphenol;hydrochloride
CID 171164807
2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluorophenol
CID 171162985
3,5-difluoro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171297648
3,5-difluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171297673

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,5-difluorophenol;dihydrochloride?
The IUPAC name of 2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,5-difluorophenol;dihydrochloride (CID 171297670) is 2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,5-difluorophenol;dihydrochloride.
What is the SMILES notation for 2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,5-difluorophenol;dihydrochloride?
The canonical SMILES for 2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,5-difluorophenol;dihydrochloride is CC(C)(C)[C@@H](c1c(O)cc(F)cc1F)N1CCNCC1.Cl.Cl.
What is the InChIKey of 2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,5-difluorophenol;dihydrochloride?
The InChIKey is RZCSLGQBXXEEJK-FMOMHUKBSA-N. The full InChI is InChI=1S/C15H22F2N2O.2ClH/c1-15(2,3)14(19-6-4-18-5-7-19)13-11(17)8-10(16)9-12(13)20;;/h8-9,14,18,20H,4-7H2,1-3H3;2*1H/t14-;;/m1../s1.
What are the key properties of 2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,5-difluorophenol;dihydrochloride?
2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,5-difluorophenol;dihydrochloride has a molecular weight of 357.27 g/mol, XLogP of 3.51, 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]-3,5-difluorophenol;dihydrochloride is sourced from PubChem (CID 171297670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).