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

C12H16F2N2O2 — CID 171287413

IUPAC2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,4-diol
SMILESOc1ccc(O)c([C@@H](C(F)F)N2CCNCC2)c1
InChIInChI=1S/C12H16F2N2O2/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/t11-/m0/s1
InChIKeyWHXUIIPCSHYGPR-NSHDSACASA-N
MW258.27 g/mol
LogP1.31
Rot. Bonds3

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

2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,4-diol (PubChem CID 171287413) has the molecular formula C12H16F2N2O2 and a molecular weight of 258.27 g/mol. Its IUPAC name is 2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,4-diol
PubChem CID171287413
Molecular FormulaC12H16F2N2O2
Molecular Weight258.27 g/mol
Exact Mass258.12
IUPAC Name2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,4-diol
SMILESOc1ccc(O)c([C@@H](C(F)F)N2CCNCC2)c1
InChIInChI=1S/C12H16F2N2O2/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/t11-/m0/s1
InChIKeyWHXUIIPCSHYGPR-NSHDSACASA-N
XLogP1.31
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 51.31
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;dihydrochloride
CID 171287414
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-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-5-methylphenol
CID 171281738
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]-6-fluorophenol
CID 171273073
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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,4-diol?
The IUPAC name of 2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,4-diol (CID 171287413) is 2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,4-diol.
What is the SMILES notation for 2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,4-diol?
The canonical SMILES for 2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,4-diol is 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?
The InChIKey is WHXUIIPCSHYGPR-NSHDSACASA-N. The full InChI is InChI=1S/C12H16F2N2O2/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/t11-/m0/s1.
What are the key properties of 2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,4-diol?
2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,4-diol has a molecular weight of 258.27 g/mol, XLogP of 1.31, 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 is sourced from PubChem (CID 171287413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).