2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;hydrochloride

C13H20ClFN2O3 — CID 171167933

IUPAC2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;hydrochloride
SMILESCl.Oc1cc(O)c([C@H](CCF)N2CCNCC2)c(O)c1
InChIInChI=1S/C13H19FN2O3.ClH/c14-2-1-10(16-5-3-15-4-6-16)13-11(18)7-9(17)8-12(13)19;/h7-8,10,15,17-19H,1-6H2;1H/t10-;/m0./s1
InChIKeyLCVQSOXBKFRATB-PPHPATTJSA-N
MW306.76 g/mol
LogP1.53
Rot. Bonds4

About 2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;hydrochloride

2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;hydrochloride (PubChem CID 171167933) has the molecular formula C13H20ClFN2O3 and a molecular weight of 306.76 g/mol. Its IUPAC name is 2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;hydrochloride
PubChem CID171167933
Molecular FormulaC13H20ClFN2O3
Molecular Weight306.76 g/mol
Exact Mass306.11
IUPAC Name2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;hydrochloride
SMILESCl.Oc1cc(O)c([C@H](CCF)N2CCNCC2)c(O)c1
InChIInChI=1S/C13H19FN2O3.ClH/c14-2-1-10(16-5-3-15-4-6-16)13-11(18)7-9(17)8-12(13)19;/h7-8,10,15,17-19H,1-6H2;1H/t10-;/m0./s1
InChIKeyLCVQSOXBKFRATB-PPHPATTJSA-N
XLogP1.53
TPSA75.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.76
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(1R)-3-fluoro-1-piperazin-1-ylpropyl]benzene-1,3-diol;hydrochloride
CID 171168463
2-[(1R)-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;dihydrochloride
CID 171297280
2-[(1R)-1-piperazin-1-ylpentyl]benzene-1,3,5-triol
CID 171308517
2-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;dihydrochloride
CID 171303236
2-[(1R)-1-piperazin-1-ylpent-4-enyl]benzene-1,3,5-triol
CID 171297311
2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,3,5-triol;dihydrochloride
CID 171284687
2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]benzene-1,4-diol;hydrochloride
CID 171163343
2-[(1S)-1-piperazin-1-ylbut-3-enyl]benzene-1,3,5-triol
CID 171284666
2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]benzene-1,3,5-triol
CID 171284684
2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]-3-methoxyphenol;hydrochloride
CID 171167951
1-[(1R)-3-fluoro-1-(2,4,6-trifluorophenyl)propyl]piperazine
CID 171169905
2-[(1R)-3-fluoro-1-piperazin-1-ylpropyl]-5-methoxyphenol;hydrochloride
CID 171168695

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;hydrochloride?
The IUPAC name of 2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;hydrochloride (CID 171167933) is 2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;hydrochloride.
What is the SMILES notation for 2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;hydrochloride?
The canonical SMILES for 2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;hydrochloride is Cl.Oc1cc(O)c([C@H](CCF)N2CCNCC2)c(O)c1.
What is the InChIKey of 2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;hydrochloride?
The InChIKey is LCVQSOXBKFRATB-PPHPATTJSA-N. The full InChI is InChI=1S/C13H19FN2O3.ClH/c14-2-1-10(16-5-3-15-4-6-16)13-11(18)7-9(17)8-12(13)19;/h7-8,10,15,17-19H,1-6H2;1H/t10-;/m0./s1.
What are the key properties of 2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;hydrochloride?
2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;hydrochloride has a molecular weight of 306.76 g/mol, XLogP of 1.53, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;hydrochloride is sourced from PubChem (CID 171167933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).