2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzene-1,4-diol;hydrochloride

C12H16ClF3N2O2 — CID 171175445

IUPAC2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzene-1,4-diol;hydrochloride
SMILESCl.Oc1ccc(O)c([C@H](N2CCNCC2)C(F)(F)F)c1
InChIInChI=1S/C12H15F3N2O2.ClH/c13-12(14,15)11(17-5-3-16-4-6-17)9-7-8(18)1-2-10(9)19;/h1-2,7,11,16,18-19H,3-6H2;1H/t11-;/m0./s1
InChIKeyOWMXCWAQSMDISE-MERQFXBCSA-N
MW312.72 g/mol
LogP2.03
Rot. Bonds2

About 2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzene-1,4-diol;hydrochloride

2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzene-1,4-diol;hydrochloride (PubChem CID 171175445) has the molecular formula C12H16ClF3N2O2 and a molecular weight of 312.72 g/mol. Its IUPAC name is 2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzene-1,4-diol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzene-1,4-diol;hydrochloride
PubChem CID171175445
Molecular FormulaC12H16ClF3N2O2
Molecular Weight312.72 g/mol
Exact Mass312.09
IUPAC Name2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzene-1,4-diol;hydrochloride
SMILESCl.Oc1ccc(O)c([C@H](N2CCNCC2)C(F)(F)F)c1
InChIInChI=1S/C12H15F3N2O2.ClH/c13-12(14,15)11(17-5-3-16-4-6-17)9-7-8(18)1-2-10(9)19;/h1-2,7,11,16,18-19H,3-6H2;1H/t11-;/m0./s1
InChIKeyOWMXCWAQSMDISE-MERQFXBCSA-N
XLogP2.03
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.72
LogP ≤ 52.03
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-fluoro-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171175019
4-bromo-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171285491
3-fluoro-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171273283
4-bromo-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171174978
4-methoxy-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171288516
4-methoxy-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171175711
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]benzene-1,4-diol
CID 171287413
3-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzene-1,2-diol
CID 171178759
4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzene-1,2-diol
CID 171178281
2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]benzene-1,4-diol;hydrochloride
CID 171163343
2-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluorophenol;hydrochloride
CID 171168266

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzene-1,4-diol;hydrochloride?
The IUPAC name of 2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzene-1,4-diol;hydrochloride (CID 171175445) is 2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzene-1,4-diol;hydrochloride.
What is the SMILES notation for 2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzene-1,4-diol;hydrochloride?
The canonical SMILES for 2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzene-1,4-diol;hydrochloride is Cl.Oc1ccc(O)c([C@H](N2CCNCC2)C(F)(F)F)c1.
What is the InChIKey of 2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzene-1,4-diol;hydrochloride?
The InChIKey is OWMXCWAQSMDISE-MERQFXBCSA-N. The full InChI is InChI=1S/C12H15F3N2O2.ClH/c13-12(14,15)11(17-5-3-16-4-6-17)9-7-8(18)1-2-10(9)19;/h1-2,7,11,16,18-19H,3-6H2;1H/t11-;/m0./s1.
What are the key properties of 2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzene-1,4-diol;hydrochloride?
2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzene-1,4-diol;hydrochloride has a molecular weight of 312.72 g/mol, XLogP of 2.03, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzene-1,4-diol;hydrochloride is sourced from PubChem (CID 171175445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).