4-(piperazin-1-ylmethyl)-5-(trifluoromethyl)benzene-1,2-diol

C12H15F3N2O2 — CID 117442103

IUPAC4-(piperazin-1-ylmethyl)-5-(trifluoromethyl)benzene-1,2-diol
SMILESOc1cc(CN2CCNCC2)c(C(F)(F)F)cc1O
InChIInChI=1S/C12H15F3N2O2/c13-12(14,15)9-6-11(19)10(18)5-8(9)7-17-3-1-16-2-4-17/h5-6,16,18-19H,1-4,7H2
InChIKeyKXXCIIHMONQTJJ-UHFFFAOYSA-N
MW276.26 g/mol
LogP1.52
Rot. Bonds2

About 4-(piperazin-1-ylmethyl)-5-(trifluoromethyl)benzene-1,2-diol

4-(piperazin-1-ylmethyl)-5-(trifluoromethyl)benzene-1,2-diol (PubChem CID 117442103) has the molecular formula C12H15F3N2O2 and a molecular weight of 276.26 g/mol. Its IUPAC name is 4-(piperazin-1-ylmethyl)-5-(trifluoromethyl)benzene-1,2-diol.

Molecular Properties

Compound Name4-(piperazin-1-ylmethyl)-5-(trifluoromethyl)benzene-1,2-diol
PubChem CID117442103
Molecular FormulaC12H15F3N2O2
Molecular Weight276.26 g/mol
Exact Mass276.11
IUPAC Name4-(piperazin-1-ylmethyl)-5-(trifluoromethyl)benzene-1,2-diol
SMILESOc1cc(CN2CCNCC2)c(C(F)(F)F)cc1O
InChIInChI=1S/C12H15F3N2O2/c13-12(14,15)9-6-11(19)10(18)5-8(9)7-17-3-1-16-2-4-17/h5-6,16,18-19H,1-4,7H2
InChIKeyKXXCIIHMONQTJJ-UHFFFAOYSA-N
XLogP1.52
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 ≤ 51.52
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

1-[[4,5-dimethoxy-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 117489558
1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 134413230
1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 167531096
2-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenol
CID 84710181
1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 120834329
1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane;hydrochloride
CID 120834328
1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazine
CID 82622598
4-(piperazin-1-ylmethyl)benzene-1,2,3-triol
CID 12900434
5-methyl-2-(piperazin-1-ylmethyl)phenol
CID 82610699
4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenol
CID 117219356
5-(piperazin-1-ylmethyl)-2-(trifluoromethyl)benzohydrazide
CID 151099376
3-(2-piperazin-1-ylethyl)-6-(trifluoromethyl)benzene-1,2-diol
CID 117468863

Frequently Asked Questions

What is the IUPAC name of 4-(piperazin-1-ylmethyl)-5-(trifluoromethyl)benzene-1,2-diol?
The IUPAC name of 4-(piperazin-1-ylmethyl)-5-(trifluoromethyl)benzene-1,2-diol (CID 117442103) is 4-(piperazin-1-ylmethyl)-5-(trifluoromethyl)benzene-1,2-diol.
What is the SMILES notation for 4-(piperazin-1-ylmethyl)-5-(trifluoromethyl)benzene-1,2-diol?
The canonical SMILES for 4-(piperazin-1-ylmethyl)-5-(trifluoromethyl)benzene-1,2-diol is Oc1cc(CN2CCNCC2)c(C(F)(F)F)cc1O.
What is the InChIKey of 4-(piperazin-1-ylmethyl)-5-(trifluoromethyl)benzene-1,2-diol?
The InChIKey is KXXCIIHMONQTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2/c13-12(14,15)9-6-11(19)10(18)5-8(9)7-17-3-1-16-2-4-17/h5-6,16,18-19H,1-4,7H2.
What are the key properties of 4-(piperazin-1-ylmethyl)-5-(trifluoromethyl)benzene-1,2-diol?
4-(piperazin-1-ylmethyl)-5-(trifluoromethyl)benzene-1,2-diol has a molecular weight of 276.26 g/mol, XLogP of 1.52, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(piperazin-1-ylmethyl)-5-(trifluoromethyl)benzene-1,2-diol is sourced from PubChem (CID 117442103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).