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

C12H18Cl2F2N2O2 — CID 171272474

IUPAC4-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,2-diol;dihydrochloride
SMILESCl.Cl.Oc1ccc([C@H](C(F)F)N2CCNCC2)cc1O
InChIInChI=1S/C12H16F2N2O2.2ClH/c13-12(14)11(16-5-3-15-4-6-16)8-1-2-9(17)10(18)7-8;;/h1-2,7,11-12,15,17-18H,3-6H2;2*1H/t11-;;/m1../s1
InChIKeyYKWXQHAALACGNV-NVJADKKVSA-N
MW331.19 g/mol
LogP2.15
Rot. Bonds3

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

4-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,2-diol;dihydrochloride (PubChem CID 171272474) has the molecular formula C12H18Cl2F2N2O2 and a molecular weight of 331.19 g/mol. Its IUPAC name is 4-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,2-diol;dihydrochloride.

Molecular Properties

Compound Name4-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,2-diol;dihydrochloride
PubChem CID171272474
Molecular FormulaC12H18Cl2F2N2O2
Molecular Weight331.19 g/mol
Exact Mass330.07
IUPAC Name4-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,2-diol;dihydrochloride
SMILESCl.Cl.Oc1ccc([C@H](C(F)F)N2CCNCC2)cc1O
InChIInChI=1S/C12H16F2N2O2.2ClH/c13-12(14)11(16-5-3-15-4-6-16)8-1-2-9(17)10(18)7-8;;/h1-2,7,11-12,15,17-18H,3-6H2;2*1H/t11-;;/m1../s1
InChIKeyYKWXQHAALACGNV-NVJADKKVSA-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': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171285431
1-[(1S)-2,2-difluoro-1-(4-fluorophenyl)ethyl]piperazine;dihydrochloride
CID 171285864
4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2-ethoxyphenol
CID 171287183
[4-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-2-hydroxyphenyl] acetate
CID 171282782
2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,4-diol;dihydrochloride
CID 171287414
1-[(1R)-2,2-difluoro-1-(4-methylphenyl)ethyl]piperazine;dihydrochloride
CID 171281539
1-[(1R)-2,2-difluoro-1-(4-iodophenyl)ethyl]piperazine;dihydrochloride
CID 171276033
2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,4-diol
CID 171287413
4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzene-1,2-diol
CID 171178281
1-[(1R)-1-(3-bromophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171273311
4-[(1R)-1-piperazin-1-ylpropyl]benzene-1,2-diol;dihydrochloride
CID 171285097
1-[(1S)-1-(4-bromo-3-fluorophenyl)-2,2-difluoroethyl]piperazine
CID 171287859

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,2-diol;dihydrochloride?
The IUPAC name of 4-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,2-diol;dihydrochloride (CID 171272474) is 4-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,2-diol;dihydrochloride.
What is the SMILES notation for 4-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,2-diol;dihydrochloride?
The canonical SMILES for 4-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,2-diol;dihydrochloride is Cl.Cl.Oc1ccc([C@H](C(F)F)N2CCNCC2)cc1O.
What is the InChIKey of 4-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,2-diol;dihydrochloride?
The InChIKey is YKWXQHAALACGNV-NVJADKKVSA-N. The full InChI is InChI=1S/C12H16F2N2O2.2ClH/c13-12(14)11(16-5-3-15-4-6-16)8-1-2-9(17)10(18)7-8;;/h1-2,7,11-12,15,17-18H,3-6H2;2*1H/t11-;;/m1../s1.
What are the key properties of 4-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,2-diol;dihydrochloride?
4-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,2-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 4-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,2-diol;dihydrochloride is sourced from PubChem (CID 171272474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).