1-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]imidazol-2-one

C8H12F3N3O — CID 80582401

IUPAC1-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]imidazol-2-one
SMILESCn1ccn(CCNCC(F)(F)F)c1=O
InChIInChI=1S/C8H12F3N3O/c1-13-4-5-14(7(13)15)3-2-12-6-8(9,10)11/h4-5,12H,2-3,6H2,1H3
InChIKeyHAPBTKXJQSZIPX-UHFFFAOYSA-N
MW223.20 g/mol
LogP0.34
Rot. Bonds4

About 1-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]imidazol-2-one

1-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]imidazol-2-one (PubChem CID 80582401) has the molecular formula C8H12F3N3O and a molecular weight of 223.20 g/mol. Its IUPAC name is 1-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]imidazol-2-one.

Molecular Properties

Compound Name1-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]imidazol-2-one
PubChem CID80582401
Molecular FormulaC8H12F3N3O
Molecular Weight223.20 g/mol
Exact Mass223.09
IUPAC Name1-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]imidazol-2-one
SMILESCn1ccn(CCNCC(F)(F)F)c1=O
InChIInChI=1S/C8H12F3N3O/c1-13-4-5-14(7(13)15)3-2-12-6-8(9,10)11/h4-5,12H,2-3,6H2,1H3
InChIKeyHAPBTKXJQSZIPX-UHFFFAOYSA-N
XLogP0.34
TPSA38.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]imidazol-2-one?
The IUPAC name of 1-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]imidazol-2-one (CID 80582401) is 1-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]imidazol-2-one.
What is the SMILES notation for 1-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]imidazol-2-one?
The canonical SMILES for 1-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]imidazol-2-one is Cn1ccn(CCNCC(F)(F)F)c1=O.
What is the InChIKey of 1-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]imidazol-2-one?
The InChIKey is HAPBTKXJQSZIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3O/c1-13-4-5-14(7(13)15)3-2-12-6-8(9,10)11/h4-5,12H,2-3,6H2,1H3.
What are the key properties of 1-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]imidazol-2-one?
1-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]imidazol-2-one has a molecular weight of 223.20 g/mol, XLogP of 0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]imidazol-2-one is sourced from PubChem (CID 80582401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).