2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]benzene-1,4-diol;hydrochloride

C13H20ClFN2O2 — CID 171163343

IUPAC2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]benzene-1,4-diol;hydrochloride
SMILESCl.Oc1ccc(O)c([C@H](CCF)N2CCNCC2)c1
InChIInChI=1S/C13H19FN2O2.ClH/c14-4-3-12(16-7-5-15-6-8-16)11-9-10(17)1-2-13(11)18;/h1-2,9,12,15,17-18H,3-8H2;1H/t12-;/m0./s1
InChIKeyXSQVDHBIBSXFSV-YDALLXLXSA-N
MW290.77 g/mol
LogP1.83
Rot. Bonds4

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

2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]benzene-1,4-diol;hydrochloride (PubChem CID 171163343) has the molecular formula C13H20ClFN2O2 and a molecular weight of 290.77 g/mol. Its IUPAC name is 2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]benzene-1,4-diol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]benzene-1,4-diol;hydrochloride
PubChem CID171163343
Molecular FormulaC13H20ClFN2O2
Molecular Weight290.77 g/mol
Exact Mass290.12
IUPAC Name2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]benzene-1,4-diol;hydrochloride
SMILESCl.Oc1ccc(O)c([C@H](CCF)N2CCNCC2)c1
InChIInChI=1S/C13H19FN2O2.ClH/c14-4-3-12(16-7-5-15-6-8-16)11-9-10(17)1-2-13(11)18;/h1-2,9,12,15,17-18H,3-8H2;1H/t12-;/m0./s1
InChIKeyXSQVDHBIBSXFSV-YDALLXLXSA-N
XLogP1.83
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.77
LogP ≤ 51.83
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-chloro-2-[(1R)-3-fluoro-1-piperazin-1-ylpropyl]phenol
CID 171167978
2-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]benzene-1,4-diol
CID 171178775
4-[(1R)-3-fluoro-1-piperazin-1-ylpropyl]-3-methoxyphenol;hydrochloride
CID 171168741
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
2-[(1R)-3-fluoro-1-piperazin-1-ylpropyl]-5-methoxyphenol;hydrochloride
CID 171168695
2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;hydrochloride
CID 171167933
2-[(1R)-3-fluoro-1-piperazin-1-ylpropyl]-5-methoxyphenol
CID 171168694
5-[(1R)-3-fluoro-1-piperazin-1-ylpropyl]benzene-1,3-diol;hydrochloride
CID 171168463
2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-methylphenol;dihydrochloride
CID 171288255
4-chloro-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171272111
2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,4-diol;dihydrochloride
CID 171287414

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]benzene-1,4-diol;hydrochloride?
The IUPAC name of 2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]benzene-1,4-diol;hydrochloride (CID 171163343) is 2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]benzene-1,4-diol;hydrochloride.
What is the SMILES notation for 2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]benzene-1,4-diol;hydrochloride?
The canonical SMILES for 2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]benzene-1,4-diol;hydrochloride is Cl.Oc1ccc(O)c([C@H](CCF)N2CCNCC2)c1.
What is the InChIKey of 2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]benzene-1,4-diol;hydrochloride?
The InChIKey is XSQVDHBIBSXFSV-YDALLXLXSA-N. The full InChI is InChI=1S/C13H19FN2O2.ClH/c14-4-3-12(16-7-5-15-6-8-16)11-9-10(17)1-2-13(11)18;/h1-2,9,12,15,17-18H,3-8H2;1H/t12-;/m0./s1.
What are the key properties of 2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]benzene-1,4-diol;hydrochloride?
2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]benzene-1,4-diol;hydrochloride has a molecular weight of 290.77 g/mol, XLogP of 1.83, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]benzene-1,4-diol;hydrochloride is sourced from PubChem (CID 171163343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).