4-prop-2-ynyl-1-[3-(trifluoromethyl)phenyl]piperazine-2,6-dione

C14H11F3N2O2 — CID 154285486

IUPAC4-prop-2-ynyl-1-[3-(trifluoromethyl)phenyl]piperazine-2,6-dione
SMILESC#CCN1CC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1
InChIInChI=1S/C14H11F3N2O2/c1-2-6-18-8-12(20)19(13(21)9-18)11-5-3-4-10(7-11)14(15,16)17/h1,3-5,7H,6,8-9H2
InChIKeySCCZPYGOWXINCJ-UHFFFAOYSA-N
MW296.25 g/mol
LogP1.51
Rot. Bonds2

About 4-prop-2-ynyl-1-[3-(trifluoromethyl)phenyl]piperazine-2,6-dione

4-prop-2-ynyl-1-[3-(trifluoromethyl)phenyl]piperazine-2,6-dione (PubChem CID 154285486) has the molecular formula C14H11F3N2O2 and a molecular weight of 296.25 g/mol. Its IUPAC name is 4-prop-2-ynyl-1-[3-(trifluoromethyl)phenyl]piperazine-2,6-dione.

Molecular Properties

Compound Name4-prop-2-ynyl-1-[3-(trifluoromethyl)phenyl]piperazine-2,6-dione
PubChem CID154285486
Molecular FormulaC14H11F3N2O2
Molecular Weight296.25 g/mol
Exact Mass296.08
IUPAC Name4-prop-2-ynyl-1-[3-(trifluoromethyl)phenyl]piperazine-2,6-dione
SMILESC#CCN1CC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1
InChIInChI=1S/C14H11F3N2O2/c1-2-6-18-8-12(20)19(13(21)9-18)11-5-3-4-10(7-11)14(15,16)17/h1,3-5,7H,6,8-9H2
InChIKeySCCZPYGOWXINCJ-UHFFFAOYSA-N
XLogP1.51
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-prop-2-enyl-3-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 79286115
6-bromo-1,5-dimethyl-4-[3-(trifluoromethyl)phenyl]-2H-pyrazin-3-one
CID 141194608
3-[2,5-dioxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]benzoic acid
CID 10384140
2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-2-benzazepine-1,3-dione
CID 67936184
3,4,4-trimethyl-5-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
CID 57067232
2-[3-(trifluoromethyl)phenyl]-2-azaspiro[4.5]decane-1,3-dione
CID 11673993
2,8-dimethyl-5,11-bis[3-(trifluoromethyl)phenyl]-5,11-diaza-2,8-diarsatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-4,6,10,12-tetrone
CID 102195126
(1R,2R,6S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 21239547
(3aR,7aR)-5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 695187
6-(hydroxymethyl)-3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 115009972
(1S,2R,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 69106201
(1E)-1-[1-(cyanomethyl)-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-ylidene]-3-methylurea
CID 110185662

Frequently Asked Questions

What is the IUPAC name of 4-prop-2-ynyl-1-[3-(trifluoromethyl)phenyl]piperazine-2,6-dione?
The IUPAC name of 4-prop-2-ynyl-1-[3-(trifluoromethyl)phenyl]piperazine-2,6-dione (CID 154285486) is 4-prop-2-ynyl-1-[3-(trifluoromethyl)phenyl]piperazine-2,6-dione.
What is the SMILES notation for 4-prop-2-ynyl-1-[3-(trifluoromethyl)phenyl]piperazine-2,6-dione?
The canonical SMILES for 4-prop-2-ynyl-1-[3-(trifluoromethyl)phenyl]piperazine-2,6-dione is C#CCN1CC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1.
What is the InChIKey of 4-prop-2-ynyl-1-[3-(trifluoromethyl)phenyl]piperazine-2,6-dione?
The InChIKey is SCCZPYGOWXINCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O2/c1-2-6-18-8-12(20)19(13(21)9-18)11-5-3-4-10(7-11)14(15,16)17/h1,3-5,7H,6,8-9H2.
What are the key properties of 4-prop-2-ynyl-1-[3-(trifluoromethyl)phenyl]piperazine-2,6-dione?
4-prop-2-ynyl-1-[3-(trifluoromethyl)phenyl]piperazine-2,6-dione has a molecular weight of 296.25 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-ynyl-1-[3-(trifluoromethyl)phenyl]piperazine-2,6-dione is sourced from PubChem (CID 154285486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).