2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,6-difluorophenol;dihydrochloride

C15H24Cl2F2N2O — CID 171297630

IUPAC2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,6-difluorophenol;dihydrochloride
SMILESCC(C)(C)[C@@H](c1c(F)ccc(F)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H22F2N2O.2ClH/c1-15(2,3)14(19-8-6-18-7-9-19)12-10(16)4-5-11(17)13(12)20;;/h4-5,14,18,20H,6-9H2,1-3H3;2*1H/t14-;;/m1../s1
InChIKeyTUIJWOKZTRFOKV-FMOMHUKBSA-N
MW357.27 g/mol
LogP3.51
Rot. Bonds2

About 2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,6-difluorophenol;dihydrochloride

2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,6-difluorophenol;dihydrochloride (PubChem CID 171297630) 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]-3,6-difluorophenol;dihydrochloride.

Molecular Properties

Compound Name2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,6-difluorophenol;dihydrochloride
PubChem CID171297630
Molecular FormulaC15H24Cl2F2N2O
Molecular Weight357.27 g/mol
Exact Mass356.12
IUPAC Name2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,6-difluorophenol;dihydrochloride
SMILESCC(C)(C)[C@@H](c1c(F)ccc(F)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H22F2N2O.2ClH/c1-15(2,3)14(19-8-6-18-7-9-19)12-10(16)4-5-11(17)13(12)20;;/h4-5,14,18,20H,6-9H2,1-3H3;2*1H/t14-;;/m1../s1
InChIKeyTUIJWOKZTRFOKV-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

1-[(1S)-1-(2,6-difluoro-3-methylphenyl)-2,2-dimethylpropyl]piperazine
CID 171166562
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)-2,2-dimethylpropyl]piperazine
CID 171171613
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-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-2,2-dimethylpropyl]piperazine;hydrochloride
CID 171166459
3,6-difluoro-2-[(1R)-1-piperazin-1-ylethyl]phenol
CID 171300074
1-[(1R)-1-(3-bromo-2,6-difluorophenyl)-2,2-dimethylpropyl]piperazine
CID 171170095
1-[(1S)-1-(2-chloro-6-fluorophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171274073
2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,5-difluorophenol;dihydrochloride
CID 171297670
1-[(1R)-1-(2-bromo-6-fluorophenyl)-2,2-dimethylpropyl]piperazine;hydrochloride
CID 171169412
1-[(1S)-1-(2-bromo-6-fluorophenyl)-2,2-dimethylpropyl]piperazine;hydrochloride
CID 171163897
6-fluoro-3-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171298001

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,6-difluorophenol;dihydrochloride?
The IUPAC name of 2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,6-difluorophenol;dihydrochloride (CID 171297630) is 2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,6-difluorophenol;dihydrochloride.
What is the SMILES notation for 2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,6-difluorophenol;dihydrochloride?
The canonical SMILES for 2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,6-difluorophenol;dihydrochloride is CC(C)(C)[C@@H](c1c(F)ccc(F)c1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,6-difluorophenol;dihydrochloride?
The InChIKey is TUIJWOKZTRFOKV-FMOMHUKBSA-N. The full InChI is InChI=1S/C15H22F2N2O.2ClH/c1-15(2,3)14(19-8-6-18-7-9-19)12-10(16)4-5-11(17)13(12)20;;/h4-5,14,18,20H,6-9H2,1-3H3;2*1H/t14-;;/m1../s1.
What are the key properties of 2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,6-difluorophenol;dihydrochloride?
2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,6-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]-3,6-difluorophenol;dihydrochloride is sourced from PubChem (CID 171297630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).