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

C12H18ClFN2O3 — CID 171181716

IUPAC4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]benzene-1,2,3-triol;hydrochloride
SMILESCl.Oc1ccc([C@@H](CF)N2CCNCC2)c(O)c1O
InChIInChI=1S/C12H17FN2O3.ClH/c13-7-9(15-5-3-14-4-6-15)8-1-2-10(16)12(18)11(8)17;/h1-2,9,14,16-18H,3-7H2;1H/t9-;/m1./s1
InChIKeyYUPZPYQHHFGDSG-SBSPUUFOSA-N
MW292.74 g/mol
LogP1.14
Rot. Bonds3

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

4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]benzene-1,2,3-triol;hydrochloride (PubChem CID 171181716) has the molecular formula C12H18ClFN2O3 and a molecular weight of 292.74 g/mol. Its IUPAC name is 4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]benzene-1,2,3-triol;hydrochloride.

Molecular Properties

Compound Name4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]benzene-1,2,3-triol;hydrochloride
PubChem CID171181716
Molecular FormulaC12H18ClFN2O3
Molecular Weight292.74 g/mol
Exact Mass292.10
IUPAC Name4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]benzene-1,2,3-triol;hydrochloride
SMILESCl.Oc1ccc([C@@H](CF)N2CCNCC2)c(O)c1O
InChIInChI=1S/C12H17FN2O3.ClH/c13-7-9(15-5-3-14-4-6-15)8-1-2-10(16)12(18)11(8)17;/h1-2,9,14,16-18H,3-7H2;1H/t9-;/m1./s1
InChIKeyYUPZPYQHHFGDSG-SBSPUUFOSA-N
XLogP1.14
TPSA75.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.74
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]benzene-1,2,3-triol
CID 171181715
4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]naphthalen-1-ol;dihydrochloride
CID 171279766
2,3-dichloro-6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171300924
2,3-dichloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171298445
2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-methylphenol;dihydrochloride
CID 171288255
5-bromo-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171277414
4-chloro-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171272111
5-bromo-2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171181875
2-chloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171182500
2-bromo-6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171181780
2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-4,6-diiodophenol;hydrochloride
CID 171182787
1-[(1R)-2-fluoro-1-(2,3,4-trifluorophenyl)ethyl]piperazine;dihydrochloride
CID 171277985

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]benzene-1,2,3-triol;hydrochloride?
The IUPAC name of 4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]benzene-1,2,3-triol;hydrochloride (CID 171181716) is 4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]benzene-1,2,3-triol;hydrochloride.
What is the SMILES notation for 4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]benzene-1,2,3-triol;hydrochloride?
The canonical SMILES for 4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]benzene-1,2,3-triol;hydrochloride is Cl.Oc1ccc([C@@H](CF)N2CCNCC2)c(O)c1O.
What is the InChIKey of 4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]benzene-1,2,3-triol;hydrochloride?
The InChIKey is YUPZPYQHHFGDSG-SBSPUUFOSA-N. The full InChI is InChI=1S/C12H17FN2O3.ClH/c13-7-9(15-5-3-14-4-6-15)8-1-2-10(16)12(18)11(8)17;/h1-2,9,14,16-18H,3-7H2;1H/t9-;/m1./s1.
What are the key properties of 4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]benzene-1,2,3-triol;hydrochloride?
4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]benzene-1,2,3-triol;hydrochloride has a molecular weight of 292.74 g/mol, XLogP of 1.14, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]benzene-1,2,3-triol;hydrochloride is sourced from PubChem (CID 171181716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).