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

C10H16F3N3O — CID 80582363

IUPAC1-propan-2-yl-3-[2-(2,2,2-trifluoroethylamino)ethyl]imidazol-2-one
SMILESCC(C)n1ccn(CCNCC(F)(F)F)c1=O
InChIInChI=1S/C10H16F3N3O/c1-8(2)16-6-5-15(9(16)17)4-3-14-7-10(11,12)13/h5-6,8,14H,3-4,7H2,1-2H3
InChIKeyBAKPQEZAPUCOTE-UHFFFAOYSA-N
MW251.25 g/mol
LogP1.38
Rot. Bonds5

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

1-propan-2-yl-3-[2-(2,2,2-trifluoroethylamino)ethyl]imidazol-2-one (PubChem CID 80582363) has the molecular formula C10H16F3N3O and a molecular weight of 251.25 g/mol. Its IUPAC name is 1-propan-2-yl-3-[2-(2,2,2-trifluoroethylamino)ethyl]imidazol-2-one.

Molecular Properties

Compound Name1-propan-2-yl-3-[2-(2,2,2-trifluoroethylamino)ethyl]imidazol-2-one
PubChem CID80582363
Molecular FormulaC10H16F3N3O
Molecular Weight251.25 g/mol
Exact Mass251.12
IUPAC Name1-propan-2-yl-3-[2-(2,2,2-trifluoroethylamino)ethyl]imidazol-2-one
SMILESCC(C)n1ccn(CCNCC(F)(F)F)c1=O
InChIInChI=1S/C10H16F3N3O/c1-8(2)16-6-5-15(9(16)17)4-3-14-7-10(11,12)13/h5-6,8,14H,3-4,7H2,1-2H3
InChIKeyBAKPQEZAPUCOTE-UHFFFAOYSA-N
XLogP1.38
TPSA38.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 51.38
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-propan-2-yl-3-[2-(2,2,2-trifluoroethylamino)ethyl]imidazol-2-one?
The IUPAC name of 1-propan-2-yl-3-[2-(2,2,2-trifluoroethylamino)ethyl]imidazol-2-one (CID 80582363) is 1-propan-2-yl-3-[2-(2,2,2-trifluoroethylamino)ethyl]imidazol-2-one.
What is the SMILES notation for 1-propan-2-yl-3-[2-(2,2,2-trifluoroethylamino)ethyl]imidazol-2-one?
The canonical SMILES for 1-propan-2-yl-3-[2-(2,2,2-trifluoroethylamino)ethyl]imidazol-2-one is CC(C)n1ccn(CCNCC(F)(F)F)c1=O.
What is the InChIKey of 1-propan-2-yl-3-[2-(2,2,2-trifluoroethylamino)ethyl]imidazol-2-one?
The InChIKey is BAKPQEZAPUCOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N3O/c1-8(2)16-6-5-15(9(16)17)4-3-14-7-10(11,12)13/h5-6,8,14H,3-4,7H2,1-2H3.
What are the key properties of 1-propan-2-yl-3-[2-(2,2,2-trifluoroethylamino)ethyl]imidazol-2-one?
1-propan-2-yl-3-[2-(2,2,2-trifluoroethylamino)ethyl]imidazol-2-one has a molecular weight of 251.25 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-[2-(2,2,2-trifluoroethylamino)ethyl]imidazol-2-one is sourced from PubChem (CID 80582363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).