3-(2-piperazin-1-ylethyl)-6-(trifluoromethyl)benzene-1,2-diol

C13H17F3N2O2 — CID 117468863

IUPAC3-(2-piperazin-1-ylethyl)-6-(trifluoromethyl)benzene-1,2-diol
SMILESOc1c(CCN2CCNCC2)ccc(C(F)(F)F)c1O
InChIInChI=1S/C13H17F3N2O2/c14-13(15,16)10-2-1-9(11(19)12(10)20)3-6-18-7-4-17-5-8-18/h1-2,17,19-20H,3-8H2
InChIKeyQSFFKAASWMSYHE-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.56
Rot. Bonds3

About 3-(2-piperazin-1-ylethyl)-6-(trifluoromethyl)benzene-1,2-diol

3-(2-piperazin-1-ylethyl)-6-(trifluoromethyl)benzene-1,2-diol (PubChem CID 117468863) has the molecular formula C13H17F3N2O2 and a molecular weight of 290.28 g/mol. Its IUPAC name is 3-(2-piperazin-1-ylethyl)-6-(trifluoromethyl)benzene-1,2-diol.

Molecular Properties

Compound Name3-(2-piperazin-1-ylethyl)-6-(trifluoromethyl)benzene-1,2-diol
PubChem CID117468863
Molecular FormulaC13H17F3N2O2
Molecular Weight290.28 g/mol
Exact Mass290.12
IUPAC Name3-(2-piperazin-1-ylethyl)-6-(trifluoromethyl)benzene-1,2-diol
SMILESOc1c(CCN2CCNCC2)ccc(C(F)(F)F)c1O
InChIInChI=1S/C13H17F3N2O2/c14-13(15,16)10-2-1-9(11(19)12(10)20)3-6-18-7-4-17-5-8-18/h1-2,17,19-20H,3-8H2
InChIKeyQSFFKAASWMSYHE-UHFFFAOYSA-N
XLogP1.56
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.56
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

3-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)benzene-1,2-diol
CID 117468862
2,3-dimethyl-6-(2-piperazin-1-ylethyl)phenol
CID 83896218
5-(2-piperazin-1-ylethyl)-2,3-dihydro-1H-inden-4-ol
CID 117368753
1-[2-[2-methoxy-3-(trifluoromethyl)phenyl]ethyl]piperazine
CID 117465754
1-[2-[2-(2-fluoropropan-2-yl)phenyl]ethyl]piperazine
CID 117379867
2-fluoro-3-methylsulfonyl-6-(2-piperazin-1-ylethyl)phenol
CID 117487132
2,4-difluoro-6-(2-piperazin-1-ylethyl)phenol
CID 115006371
3-(hydroxymethyl)-6-(trifluoromethyl)benzene-1,2-diol
CID 84675776
2-piperazin-1-ylethanol;2-(trifluoromethyl)bicyclo[3.1.0]hexa-1,3,5-triene;hydrochloride
CID 20980320
3-[2-(methylamino)ethyl]-6-(trifluoromethyl)benzene-1,2-diol
CID 84698362
4-(piperazin-1-ylmethyl)-5-(trifluoromethyl)benzene-1,2-diol
CID 117442103
5-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)-3H-2-benzofuran-1-one
CID 67517518

Frequently Asked Questions

What is the IUPAC name of 3-(2-piperazin-1-ylethyl)-6-(trifluoromethyl)benzene-1,2-diol?
The IUPAC name of 3-(2-piperazin-1-ylethyl)-6-(trifluoromethyl)benzene-1,2-diol (CID 117468863) is 3-(2-piperazin-1-ylethyl)-6-(trifluoromethyl)benzene-1,2-diol.
What is the SMILES notation for 3-(2-piperazin-1-ylethyl)-6-(trifluoromethyl)benzene-1,2-diol?
The canonical SMILES for 3-(2-piperazin-1-ylethyl)-6-(trifluoromethyl)benzene-1,2-diol is Oc1c(CCN2CCNCC2)ccc(C(F)(F)F)c1O.
What is the InChIKey of 3-(2-piperazin-1-ylethyl)-6-(trifluoromethyl)benzene-1,2-diol?
The InChIKey is QSFFKAASWMSYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2/c14-13(15,16)10-2-1-9(11(19)12(10)20)3-6-18-7-4-17-5-8-18/h1-2,17,19-20H,3-8H2.
What are the key properties of 3-(2-piperazin-1-ylethyl)-6-(trifluoromethyl)benzene-1,2-diol?
3-(2-piperazin-1-ylethyl)-6-(trifluoromethyl)benzene-1,2-diol has a molecular weight of 290.28 g/mol, XLogP of 1.56, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-piperazin-1-ylethyl)-6-(trifluoromethyl)benzene-1,2-diol is sourced from PubChem (CID 117468863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).