2-amino-4-methyl-4-(4,4,4-trifluorobutyl)-1H-imidazol-5-one

C8H12F3N3O — CID 116536470

IUPAC2-amino-4-methyl-4-(4,4,4-trifluorobutyl)-1H-imidazol-5-one
SMILESCC1(CCCC(F)(F)F)N=C(N)NC1=O
InChIInChI=1S/C8H12F3N3O/c1-7(3-2-4-8(9,10)11)5(15)13-6(12)14-7/h2-4H2,1H3,(H3,12,13,14,15)
InChIKeyWVXUBBMYAUBBFI-UHFFFAOYSA-N
MW223.20 g/mol
LogP0.92
Rot. Bonds3

About 2-amino-4-methyl-4-(4,4,4-trifluorobutyl)-1H-imidazol-5-one

2-amino-4-methyl-4-(4,4,4-trifluorobutyl)-1H-imidazol-5-one (PubChem CID 116536470) has the molecular formula C8H12F3N3O and a molecular weight of 223.20 g/mol. Its IUPAC name is 2-amino-4-methyl-4-(4,4,4-trifluorobutyl)-1H-imidazol-5-one.

Molecular Properties

Compound Name2-amino-4-methyl-4-(4,4,4-trifluorobutyl)-1H-imidazol-5-one
PubChem CID116536470
Molecular FormulaC8H12F3N3O
Molecular Weight223.20 g/mol
Exact Mass223.09
IUPAC Name2-amino-4-methyl-4-(4,4,4-trifluorobutyl)-1H-imidazol-5-one
SMILESCC1(CCCC(F)(F)F)N=C(N)NC1=O
InChIInChI=1S/C8H12F3N3O/c1-7(3-2-4-8(9,10)11)5(15)13-6(12)14-7/h2-4H2,1H3,(H3,12,13,14,15)
InChIKeyWVXUBBMYAUBBFI-UHFFFAOYSA-N
XLogP0.92
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methyl-4-(4,4,4-trifluorobutyl)-1H-imidazol-5-one?
The IUPAC name of 2-amino-4-methyl-4-(4,4,4-trifluorobutyl)-1H-imidazol-5-one (CID 116536470) is 2-amino-4-methyl-4-(4,4,4-trifluorobutyl)-1H-imidazol-5-one.
What is the SMILES notation for 2-amino-4-methyl-4-(4,4,4-trifluorobutyl)-1H-imidazol-5-one?
The canonical SMILES for 2-amino-4-methyl-4-(4,4,4-trifluorobutyl)-1H-imidazol-5-one is CC1(CCCC(F)(F)F)N=C(N)NC1=O.
What is the InChIKey of 2-amino-4-methyl-4-(4,4,4-trifluorobutyl)-1H-imidazol-5-one?
The InChIKey is WVXUBBMYAUBBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3O/c1-7(3-2-4-8(9,10)11)5(15)13-6(12)14-7/h2-4H2,1H3,(H3,12,13,14,15).
What are the key properties of 2-amino-4-methyl-4-(4,4,4-trifluorobutyl)-1H-imidazol-5-one?
2-amino-4-methyl-4-(4,4,4-trifluorobutyl)-1H-imidazol-5-one has a molecular weight of 223.20 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methyl-4-(4,4,4-trifluorobutyl)-1H-imidazol-5-one is sourced from PubChem (CID 116536470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).