4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzene-1,2-diol

C12H15F3N2O2 — CID 171178281

IUPAC4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzene-1,2-diol
SMILESOc1ccc([C@@H](N2CCNCC2)C(F)(F)F)cc1O
InChIInChI=1S/C12H15F3N2O2/c13-12(14,15)11(17-5-3-16-4-6-17)8-1-2-9(18)10(19)7-8/h1-2,7,11,16,18-19H,3-6H2/t11-/m1/s1
InChIKeyNWFZJICVFAESJY-LLVKDONJSA-N
MW276.26 g/mol
LogP1.61
Rot. Bonds2

About 4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzene-1,2-diol

4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzene-1,2-diol (PubChem CID 171178281) has the molecular formula C12H15F3N2O2 and a molecular weight of 276.26 g/mol. Its IUPAC name is 4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzene-1,2-diol
PubChem CID171178281
Molecular FormulaC12H15F3N2O2
Molecular Weight276.26 g/mol
Exact Mass276.11
IUPAC Name4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzene-1,2-diol
SMILESOc1ccc([C@@H](N2CCNCC2)C(F)(F)F)cc1O
InChIInChI=1S/C12H15F3N2O2/c13-12(14,15)11(17-5-3-16-4-6-17)8-1-2-9(18)10(19)7-8/h1-2,7,11,16,18-19H,3-6H2/t11-/m1/s1
InChIKeyNWFZJICVFAESJY-LLVKDONJSA-N
XLogP1.61
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-nitro-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171273883
1-[(1S)-1-(3,4-dichlorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171287544
2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzene-1,4-diol;hydrochloride
CID 171175445
4-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,2-diol;dihydrochloride
CID 171272474
1-[(1R)-1-(3-bromo-4-methylphenyl)-2,2,2-trifluoroethyl]piperazine
CID 171179212
1-[(1R)-1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171274947
1-[(1S)-2,2,2-trifluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
CID 171288462
4-bromo-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171174978
4-fluoro-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171175019
1-[(1R)-2,2,2-trifluoro-1-(3-fluoro-4-methylphenyl)ethyl]piperazine;dihydrochloride
CID 171277142
1-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171178570
2,6-dimethyl-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171277630

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzene-1,2-diol?
The IUPAC name of 4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzene-1,2-diol (CID 171178281) is 4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzene-1,2-diol?
The canonical SMILES for 4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzene-1,2-diol is Oc1ccc([C@@H](N2CCNCC2)C(F)(F)F)cc1O.
What is the InChIKey of 4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzene-1,2-diol?
The InChIKey is NWFZJICVFAESJY-LLVKDONJSA-N. The full InChI is InChI=1S/C12H15F3N2O2/c13-12(14,15)11(17-5-3-16-4-6-17)8-1-2-9(18)10(19)7-8/h1-2,7,11,16,18-19H,3-6H2/t11-/m1/s1.
What are the key properties of 4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzene-1,2-diol?
4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzene-1,2-diol has a molecular weight of 276.26 g/mol, XLogP of 1.61, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzene-1,2-diol is sourced from PubChem (CID 171178281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).