2-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]benzene-1,4-diol

C13H18F2N2O2 — CID 171178775

IUPAC2-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]benzene-1,4-diol
SMILESOc1ccc(O)c([C@H](CC(F)F)N2CCNCC2)c1
InChIInChI=1S/C13H18F2N2O2/c14-13(15)8-11(17-5-3-16-4-6-17)10-7-9(18)1-2-12(10)19/h1-2,7,11,13,16,18-19H,3-6,8H2/t11-/m0/s1
InChIKeyHYOTWHKCNBGXHH-NSHDSACASA-N
MW272.29 g/mol
LogP1.70
Rot. Bonds4

About 2-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]benzene-1,4-diol

2-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]benzene-1,4-diol (PubChem CID 171178775) has the molecular formula C13H18F2N2O2 and a molecular weight of 272.29 g/mol. Its IUPAC name is 2-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]benzene-1,4-diol
PubChem CID171178775
Molecular FormulaC13H18F2N2O2
Molecular Weight272.29 g/mol
Exact Mass272.13
IUPAC Name2-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]benzene-1,4-diol
SMILESOc1ccc(O)c([C@H](CC(F)F)N2CCNCC2)c1
InChIInChI=1S/C13H18F2N2O2/c14-13(15)8-11(17-5-3-16-4-6-17)10-7-9(18)1-2-12(10)19/h1-2,7,11,13,16,18-19H,3-6,8H2/t11-/m0/s1
InChIKeyHYOTWHKCNBGXHH-NSHDSACASA-N
XLogP1.70
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 51.70
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

4-bromo-3-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol
CID 171179142
2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,4-diol;dihydrochloride
CID 171287437
4-bromo-2-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171178336
2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]benzene-1,4-diol;hydrochloride
CID 171163343
4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]-3-methoxyphenol
CID 171178711
2-[(1R)-1-piperazin-1-ylbut-3-enyl]benzene-1,4-diol;dihydrochloride
CID 171287417
4-fluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171162803
2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,4-diol
CID 171287413
5-bromo-2-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171179438
2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,4-diol;dihydrochloride
CID 171287414
2-chloro-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol
CID 171178984
5-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]benzene-1,3-diol;hydrochloride
CID 171175199

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]benzene-1,4-diol?
The IUPAC name of 2-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]benzene-1,4-diol (CID 171178775) is 2-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]benzene-1,4-diol.
What is the SMILES notation for 2-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]benzene-1,4-diol?
The canonical SMILES for 2-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]benzene-1,4-diol is Oc1ccc(O)c([C@H](CC(F)F)N2CCNCC2)c1.
What is the InChIKey of 2-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]benzene-1,4-diol?
The InChIKey is HYOTWHKCNBGXHH-NSHDSACASA-N. The full InChI is InChI=1S/C13H18F2N2O2/c14-13(15)8-11(17-5-3-16-4-6-17)10-7-9(18)1-2-12(10)19/h1-2,7,11,13,16,18-19H,3-6,8H2/t11-/m0/s1.
What are the key properties of 2-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]benzene-1,4-diol?
2-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]benzene-1,4-diol has a molecular weight of 272.29 g/mol, XLogP of 1.70, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]benzene-1,4-diol is sourced from PubChem (CID 171178775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).