1-methyl-3-(2,2,2-trifluoroethyl)imidazol-2-one

C6H7F3N2O — CID 115773713

IUPAC1-methyl-3-(2,2,2-trifluoroethyl)imidazol-2-one
SMILESCn1ccn(CC(F)(F)F)c1=O
InChIInChI=1S/C6H7F3N2O/c1-10-2-3-11(5(10)12)4-6(7,8)9/h2-3H,4H2,1H3
InChIKeyGCXQXUGZBVLXAC-UHFFFAOYSA-N
MW180.13 g/mol
LogP0.75
Rot. Bonds1

About 1-methyl-3-(2,2,2-trifluoroethyl)imidazol-2-one

1-methyl-3-(2,2,2-trifluoroethyl)imidazol-2-one (PubChem CID 115773713) has the molecular formula C6H7F3N2O and a molecular weight of 180.13 g/mol. Its IUPAC name is 1-methyl-3-(2,2,2-trifluoroethyl)imidazol-2-one.

Molecular Properties

Compound Name1-methyl-3-(2,2,2-trifluoroethyl)imidazol-2-one
PubChem CID115773713
Molecular FormulaC6H7F3N2O
Molecular Weight180.13 g/mol
Exact Mass180.05
IUPAC Name1-methyl-3-(2,2,2-trifluoroethyl)imidazol-2-one
SMILESCn1ccn(CC(F)(F)F)c1=O
InChIInChI=1S/C6H7F3N2O/c1-10-2-3-11(5(10)12)4-6(7,8)9/h2-3H,4H2,1H3
InChIKeyGCXQXUGZBVLXAC-UHFFFAOYSA-N
XLogP0.75
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.13
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2,2,2-trifluoroethyl)imidazol-2-one?
The IUPAC name of 1-methyl-3-(2,2,2-trifluoroethyl)imidazol-2-one (CID 115773713) is 1-methyl-3-(2,2,2-trifluoroethyl)imidazol-2-one.
What is the SMILES notation for 1-methyl-3-(2,2,2-trifluoroethyl)imidazol-2-one?
The canonical SMILES for 1-methyl-3-(2,2,2-trifluoroethyl)imidazol-2-one is Cn1ccn(CC(F)(F)F)c1=O.
What is the InChIKey of 1-methyl-3-(2,2,2-trifluoroethyl)imidazol-2-one?
The InChIKey is GCXQXUGZBVLXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N2O/c1-10-2-3-11(5(10)12)4-6(7,8)9/h2-3H,4H2,1H3.
What are the key properties of 1-methyl-3-(2,2,2-trifluoroethyl)imidazol-2-one?
1-methyl-3-(2,2,2-trifluoroethyl)imidazol-2-one has a molecular weight of 180.13 g/mol, XLogP of 0.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2,2,2-trifluoroethyl)imidazol-2-one is sourced from PubChem (CID 115773713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).