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

C12H20F3N3O — CID 116536474

IUPAC2-(tert-butylamino)-4-methyl-4-(4,4,4-trifluorobutyl)-1H-imidazol-5-one
SMILESCC(C)(C)NC1=NC(C)(CCCC(F)(F)F)C(=O)N1
InChIInChI=1S/C12H20F3N3O/c1-10(2,3)17-9-16-8(19)11(4,18-9)6-5-7-12(13,14)15/h5-7H2,1-4H3,(H2,16,17,18,19)
InChIKeyCYNKKWWJQHMCSB-UHFFFAOYSA-N
MW279.31 g/mol
LogP2.35
Rot. Bonds3

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

2-(tert-butylamino)-4-methyl-4-(4,4,4-trifluorobutyl)-1H-imidazol-5-one (PubChem CID 116536474) has the molecular formula C12H20F3N3O and a molecular weight of 279.31 g/mol. Its IUPAC name is 2-(tert-butylamino)-4-methyl-4-(4,4,4-trifluorobutyl)-1H-imidazol-5-one.

Molecular Properties

Compound Name2-(tert-butylamino)-4-methyl-4-(4,4,4-trifluorobutyl)-1H-imidazol-5-one
PubChem CID116536474
Molecular FormulaC12H20F3N3O
Molecular Weight279.31 g/mol
Exact Mass279.16
IUPAC Name2-(tert-butylamino)-4-methyl-4-(4,4,4-trifluorobutyl)-1H-imidazol-5-one
SMILESCC(C)(C)NC1=NC(C)(CCCC(F)(F)F)C(=O)N1
InChIInChI=1S/C12H20F3N3O/c1-10(2,3)17-9-16-8(19)11(4,18-9)6-5-7-12(13,14)15/h5-7H2,1-4H3,(H2,16,17,18,19)
InChIKeyCYNKKWWJQHMCSB-UHFFFAOYSA-N
XLogP2.35
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-4-methyl-4-(4,4,4-trifluorobutyl)-1H-imidazol-5-one?
The IUPAC name of 2-(tert-butylamino)-4-methyl-4-(4,4,4-trifluorobutyl)-1H-imidazol-5-one (CID 116536474) is 2-(tert-butylamino)-4-methyl-4-(4,4,4-trifluorobutyl)-1H-imidazol-5-one.
What is the SMILES notation for 2-(tert-butylamino)-4-methyl-4-(4,4,4-trifluorobutyl)-1H-imidazol-5-one?
The canonical SMILES for 2-(tert-butylamino)-4-methyl-4-(4,4,4-trifluorobutyl)-1H-imidazol-5-one is CC(C)(C)NC1=NC(C)(CCCC(F)(F)F)C(=O)N1.
What is the InChIKey of 2-(tert-butylamino)-4-methyl-4-(4,4,4-trifluorobutyl)-1H-imidazol-5-one?
The InChIKey is CYNKKWWJQHMCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O/c1-10(2,3)17-9-16-8(19)11(4,18-9)6-5-7-12(13,14)15/h5-7H2,1-4H3,(H2,16,17,18,19).
What are the key properties of 2-(tert-butylamino)-4-methyl-4-(4,4,4-trifluorobutyl)-1H-imidazol-5-one?
2-(tert-butylamino)-4-methyl-4-(4,4,4-trifluorobutyl)-1H-imidazol-5-one has a molecular weight of 279.31 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-4-methyl-4-(4,4,4-trifluorobutyl)-1H-imidazol-5-one is sourced from PubChem (CID 116536474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).