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

C8H12F3N3O — CID 116536454

IUPAC4-amino-5-methyl-5-(4,4,4-trifluorobutyl)-1H-imidazol-2-one
SMILESCC1(CCCC(F)(F)F)NC(=O)N=C1N
InChIInChI=1S/C8H12F3N3O/c1-7(3-2-4-8(9,10)11)5(12)13-6(15)14-7/h2-4H2,1H3,(H3,12,13,14,15)
InChIKeyVGRMHCWXCKXTHY-UHFFFAOYSA-N
MW223.20 g/mol
LogP1.56
Rot. Bonds3

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

4-amino-5-methyl-5-(4,4,4-trifluorobutyl)-1H-imidazol-2-one (PubChem CID 116536454) has the molecular formula C8H12F3N3O and a molecular weight of 223.20 g/mol. Its IUPAC name is 4-amino-5-methyl-5-(4,4,4-trifluorobutyl)-1H-imidazol-2-one.

Molecular Properties

Compound Name4-amino-5-methyl-5-(4,4,4-trifluorobutyl)-1H-imidazol-2-one
PubChem CID116536454
Molecular FormulaC8H12F3N3O
Molecular Weight223.20 g/mol
Exact Mass223.09
IUPAC Name4-amino-5-methyl-5-(4,4,4-trifluorobutyl)-1H-imidazol-2-one
SMILESCC1(CCCC(F)(F)F)NC(=O)N=C1N
InChIInChI=1S/C8H12F3N3O/c1-7(3-2-4-8(9,10)11)5(12)13-6(15)14-7/h2-4H2,1H3,(H3,12,13,14,15)
InChIKeyVGRMHCWXCKXTHY-UHFFFAOYSA-N
XLogP1.56
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-methyl-5-(4,4,4-trifluorobutyl)-1H-imidazol-2-one?
The IUPAC name of 4-amino-5-methyl-5-(4,4,4-trifluorobutyl)-1H-imidazol-2-one (CID 116536454) is 4-amino-5-methyl-5-(4,4,4-trifluorobutyl)-1H-imidazol-2-one.
What is the SMILES notation for 4-amino-5-methyl-5-(4,4,4-trifluorobutyl)-1H-imidazol-2-one?
The canonical SMILES for 4-amino-5-methyl-5-(4,4,4-trifluorobutyl)-1H-imidazol-2-one is CC1(CCCC(F)(F)F)NC(=O)N=C1N.
What is the InChIKey of 4-amino-5-methyl-5-(4,4,4-trifluorobutyl)-1H-imidazol-2-one?
The InChIKey is VGRMHCWXCKXTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3O/c1-7(3-2-4-8(9,10)11)5(12)13-6(15)14-7/h2-4H2,1H3,(H3,12,13,14,15).
What are the key properties of 4-amino-5-methyl-5-(4,4,4-trifluorobutyl)-1H-imidazol-2-one?
4-amino-5-methyl-5-(4,4,4-trifluorobutyl)-1H-imidazol-2-one has a molecular weight of 223.20 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-methyl-5-(4,4,4-trifluorobutyl)-1H-imidazol-2-one is sourced from PubChem (CID 116536454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).