2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,4-diol;dihydrochloride

C12H18Cl2F2N2O2 — CID 171287414

IUPAC2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,4-diol;dihydrochloride
SMILESCl.Cl.Oc1ccc(O)c([C@@H](C(F)F)N2CCNCC2)c1
InChIInChI=1S/C12H16F2N2O2.2ClH/c13-12(14)11(16-5-3-15-4-6-16)9-7-8(17)1-2-10(9)18;;/h1-2,7,11-12,15,17-18H,3-6H2;2*1H/t11-;;/m0../s1
InChIKeySSJGCSAKSGSMNM-IDMXKUIJSA-N
MW331.19 g/mol
LogP2.15
Rot. Bonds3

About 2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,4-diol;dihydrochloride

2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,4-diol;dihydrochloride (PubChem CID 171287414) has the molecular formula C12H18Cl2F2N2O2 and a molecular weight of 331.19 g/mol. Its IUPAC name is 2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,4-diol;dihydrochloride.

Molecular Properties

Compound Name2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,4-diol;dihydrochloride
PubChem CID171287414
Molecular FormulaC12H18Cl2F2N2O2
Molecular Weight331.19 g/mol
Exact Mass330.07
IUPAC Name2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,4-diol;dihydrochloride
SMILESCl.Cl.Oc1ccc(O)c([C@@H](C(F)F)N2CCNCC2)c1
InChIInChI=1S/C12H16F2N2O2.2ClH/c13-12(14)11(16-5-3-15-4-6-16)9-7-8(17)1-2-10(9)18;;/h1-2,7,11-12,15,17-18H,3-6H2;2*1H/t11-;;/m0../s1
InChIKeySSJGCSAKSGSMNM-IDMXKUIJSA-N
XLogP2.15
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.19
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,4-diol
CID 171287413
2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-4-(trifluoromethyl)phenol;dihydrochloride
CID 171301523
3-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-nitrophenol
CID 171278432
2-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]benzene-1,4-diol
CID 171178775
2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzene-1,4-diol;hydrochloride
CID 171175445
4-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,2-diol;dihydrochloride
CID 171272474
3-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171285431
2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]benzene-1,4-diol;hydrochloride
CID 171163343
2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-5-methylphenol
CID 171281738
1-[(1R)-1-(4-chloro-2-fluorophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171276068
2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,4-diol;dihydrochloride
CID 171287437
2-[(1R)-1-piperazin-1-ylbut-3-enyl]benzene-1,4-diol;dihydrochloride
CID 171287417

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,4-diol;dihydrochloride?
The IUPAC name of 2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,4-diol;dihydrochloride (CID 171287414) is 2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,4-diol;dihydrochloride.
What is the SMILES notation for 2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,4-diol;dihydrochloride?
The canonical SMILES for 2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,4-diol;dihydrochloride is Cl.Cl.Oc1ccc(O)c([C@@H](C(F)F)N2CCNCC2)c1.
What is the InChIKey of 2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,4-diol;dihydrochloride?
The InChIKey is SSJGCSAKSGSMNM-IDMXKUIJSA-N. The full InChI is InChI=1S/C12H16F2N2O2.2ClH/c13-12(14)11(16-5-3-15-4-6-16)9-7-8(17)1-2-10(9)18;;/h1-2,7,11-12,15,17-18H,3-6H2;2*1H/t11-;;/m0../s1.
What are the key properties of 2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,4-diol;dihydrochloride?
2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,4-diol;dihydrochloride has a molecular weight of 331.19 g/mol, XLogP of 2.15, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,4-diol;dihydrochloride is sourced from PubChem (CID 171287414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).