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

C12H20F3N3O — CID 116536456

IUPAC4-amino-5-methyl-1-(2-methylpropyl)-5-(4,4,4-trifluorobutyl)imidazol-2-one
SMILESCC(C)CN1C(=O)N=C(N)C1(C)CCCC(F)(F)F
InChIInChI=1S/C12H20F3N3O/c1-8(2)7-18-10(19)17-9(16)11(18,3)5-4-6-12(13,14)15/h8H,4-7H2,1-3H3,(H2,16,17,19)
InChIKeyRMSJESZKVWYTKE-UHFFFAOYSA-N
MW279.31 g/mol
LogP2.93
Rot. Bonds5

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

4-amino-5-methyl-1-(2-methylpropyl)-5-(4,4,4-trifluorobutyl)imidazol-2-one (PubChem CID 116536456) has the molecular formula C12H20F3N3O and a molecular weight of 279.31 g/mol. Its IUPAC name is 4-amino-5-methyl-1-(2-methylpropyl)-5-(4,4,4-trifluorobutyl)imidazol-2-one.

Molecular Properties

Compound Name4-amino-5-methyl-1-(2-methylpropyl)-5-(4,4,4-trifluorobutyl)imidazol-2-one
PubChem CID116536456
Molecular FormulaC12H20F3N3O
Molecular Weight279.31 g/mol
Exact Mass279.16
IUPAC Name4-amino-5-methyl-1-(2-methylpropyl)-5-(4,4,4-trifluorobutyl)imidazol-2-one
SMILESCC(C)CN1C(=O)N=C(N)C1(C)CCCC(F)(F)F
InChIInChI=1S/C12H20F3N3O/c1-8(2)7-18-10(19)17-9(16)11(18,3)5-4-6-12(13,14)15/h8H,4-7H2,1-3H3,(H2,16,17,19)
InChIKeyRMSJESZKVWYTKE-UHFFFAOYSA-N
XLogP2.93
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-methyl-1-(2-methylpropyl)-5-(4,4,4-trifluorobutyl)imidazol-2-one?
The IUPAC name of 4-amino-5-methyl-1-(2-methylpropyl)-5-(4,4,4-trifluorobutyl)imidazol-2-one (CID 116536456) is 4-amino-5-methyl-1-(2-methylpropyl)-5-(4,4,4-trifluorobutyl)imidazol-2-one.
What is the SMILES notation for 4-amino-5-methyl-1-(2-methylpropyl)-5-(4,4,4-trifluorobutyl)imidazol-2-one?
The canonical SMILES for 4-amino-5-methyl-1-(2-methylpropyl)-5-(4,4,4-trifluorobutyl)imidazol-2-one is CC(C)CN1C(=O)N=C(N)C1(C)CCCC(F)(F)F.
What is the InChIKey of 4-amino-5-methyl-1-(2-methylpropyl)-5-(4,4,4-trifluorobutyl)imidazol-2-one?
The InChIKey is RMSJESZKVWYTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O/c1-8(2)7-18-10(19)17-9(16)11(18,3)5-4-6-12(13,14)15/h8H,4-7H2,1-3H3,(H2,16,17,19).
What are the key properties of 4-amino-5-methyl-1-(2-methylpropyl)-5-(4,4,4-trifluorobutyl)imidazol-2-one?
4-amino-5-methyl-1-(2-methylpropyl)-5-(4,4,4-trifluorobutyl)imidazol-2-one has a molecular weight of 279.31 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-methyl-1-(2-methylpropyl)-5-(4,4,4-trifluorobutyl)imidazol-2-one is sourced from PubChem (CID 116536456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).