4-[(2-hydroxyphenyl)methyl]-5-(trifluoromethyl)piperazin-2-one

C12H13F3N2O2 — CID 115101452

IUPAC4-[(2-hydroxyphenyl)methyl]-5-(trifluoromethyl)piperazin-2-one
SMILESO=C1CN(Cc2ccccc2O)C(C(F)(F)F)CN1
InChIInChI=1S/C12H13F3N2O2/c13-12(14,15)10-5-16-11(19)7-17(10)6-8-3-1-2-4-9(8)18/h1-4,10,18H,5-7H2,(H,16,19)
InChIKeyVGTBFMDFIKOIHB-UHFFFAOYSA-N
MW274.24 g/mol
LogP1.25
Rot. Bonds2

About 4-[(2-hydroxyphenyl)methyl]-5-(trifluoromethyl)piperazin-2-one

4-[(2-hydroxyphenyl)methyl]-5-(trifluoromethyl)piperazin-2-one (PubChem CID 115101452) has the molecular formula C12H13F3N2O2 and a molecular weight of 274.24 g/mol. Its IUPAC name is 4-[(2-hydroxyphenyl)methyl]-5-(trifluoromethyl)piperazin-2-one.

Molecular Properties

Compound Name4-[(2-hydroxyphenyl)methyl]-5-(trifluoromethyl)piperazin-2-one
PubChem CID115101452
Molecular FormulaC12H13F3N2O2
Molecular Weight274.24 g/mol
Exact Mass274.09
IUPAC Name4-[(2-hydroxyphenyl)methyl]-5-(trifluoromethyl)piperazin-2-one
SMILESO=C1CN(Cc2ccccc2O)C(C(F)(F)F)CN1
InChIInChI=1S/C12H13F3N2O2/c13-12(14,15)10-5-16-11(19)7-17(10)6-8-3-1-2-4-9(8)18/h1-4,10,18H,5-7H2,(H,16,19)
InChIKeyVGTBFMDFIKOIHB-UHFFFAOYSA-N
XLogP1.25
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxyphenyl)methyl]-5-(trifluoromethyl)piperazin-2-one?
The IUPAC name of 4-[(2-hydroxyphenyl)methyl]-5-(trifluoromethyl)piperazin-2-one (CID 115101452) is 4-[(2-hydroxyphenyl)methyl]-5-(trifluoromethyl)piperazin-2-one.
What is the SMILES notation for 4-[(2-hydroxyphenyl)methyl]-5-(trifluoromethyl)piperazin-2-one?
The canonical SMILES for 4-[(2-hydroxyphenyl)methyl]-5-(trifluoromethyl)piperazin-2-one is O=C1CN(Cc2ccccc2O)C(C(F)(F)F)CN1.
What is the InChIKey of 4-[(2-hydroxyphenyl)methyl]-5-(trifluoromethyl)piperazin-2-one?
The InChIKey is VGTBFMDFIKOIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O2/c13-12(14,15)10-5-16-11(19)7-17(10)6-8-3-1-2-4-9(8)18/h1-4,10,18H,5-7H2,(H,16,19).
What are the key properties of 4-[(2-hydroxyphenyl)methyl]-5-(trifluoromethyl)piperazin-2-one?
4-[(2-hydroxyphenyl)methyl]-5-(trifluoromethyl)piperazin-2-one has a molecular weight of 274.24 g/mol, XLogP of 1.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxyphenyl)methyl]-5-(trifluoromethyl)piperazin-2-one is sourced from PubChem (CID 115101452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).