4-amino-1-but-3-yn-2-yl-5-methyl-5-(4,4,4-trifluorobutyl)imidazol-2-one

C12H16F3N3O — CID 114420762

IUPAC4-amino-1-but-3-yn-2-yl-5-methyl-5-(4,4,4-trifluorobutyl)imidazol-2-one
SMILESC#CC(C)N1C(=O)N=C(N)C1(C)CCCC(F)(F)F
InChIInChI=1S/C12H16F3N3O/c1-4-8(2)18-10(19)17-9(16)11(18,3)6-5-7-12(13,14)15/h1,8H,5-7H2,2-3H3,(H2,16,17,19)
InChIKeyBXVWDWAGPYEASF-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.29
Rot. Bonds4

About 4-amino-1-but-3-yn-2-yl-5-methyl-5-(4,4,4-trifluorobutyl)imidazol-2-one

4-amino-1-but-3-yn-2-yl-5-methyl-5-(4,4,4-trifluorobutyl)imidazol-2-one (PubChem CID 114420762) has the molecular formula C12H16F3N3O and a molecular weight of 275.27 g/mol. Its IUPAC name is 4-amino-1-but-3-yn-2-yl-5-methyl-5-(4,4,4-trifluorobutyl)imidazol-2-one.

Molecular Properties

Compound Name4-amino-1-but-3-yn-2-yl-5-methyl-5-(4,4,4-trifluorobutyl)imidazol-2-one
PubChem CID114420762
Molecular FormulaC12H16F3N3O
Molecular Weight275.27 g/mol
Exact Mass275.12
IUPAC Name4-amino-1-but-3-yn-2-yl-5-methyl-5-(4,4,4-trifluorobutyl)imidazol-2-one
SMILESC#CC(C)N1C(=O)N=C(N)C1(C)CCCC(F)(F)F
InChIInChI=1S/C12H16F3N3O/c1-4-8(2)18-10(19)17-9(16)11(18,3)6-5-7-12(13,14)15/h1,8H,5-7H2,2-3H3,(H2,16,17,19)
InChIKeyBXVWDWAGPYEASF-UHFFFAOYSA-N
XLogP2.29
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-but-3-yn-2-yl-5-methyl-5-(4,4,4-trifluorobutyl)imidazol-2-one?
The IUPAC name of 4-amino-1-but-3-yn-2-yl-5-methyl-5-(4,4,4-trifluorobutyl)imidazol-2-one (CID 114420762) is 4-amino-1-but-3-yn-2-yl-5-methyl-5-(4,4,4-trifluorobutyl)imidazol-2-one.
What is the SMILES notation for 4-amino-1-but-3-yn-2-yl-5-methyl-5-(4,4,4-trifluorobutyl)imidazol-2-one?
The canonical SMILES for 4-amino-1-but-3-yn-2-yl-5-methyl-5-(4,4,4-trifluorobutyl)imidazol-2-one is C#CC(C)N1C(=O)N=C(N)C1(C)CCCC(F)(F)F.
What is the InChIKey of 4-amino-1-but-3-yn-2-yl-5-methyl-5-(4,4,4-trifluorobutyl)imidazol-2-one?
The InChIKey is BXVWDWAGPYEASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O/c1-4-8(2)18-10(19)17-9(16)11(18,3)6-5-7-12(13,14)15/h1,8H,5-7H2,2-3H3,(H2,16,17,19).
What are the key properties of 4-amino-1-but-3-yn-2-yl-5-methyl-5-(4,4,4-trifluorobutyl)imidazol-2-one?
4-amino-1-but-3-yn-2-yl-5-methyl-5-(4,4,4-trifluorobutyl)imidazol-2-one has a molecular weight of 275.27 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-but-3-yn-2-yl-5-methyl-5-(4,4,4-trifluorobutyl)imidazol-2-one is sourced from PubChem (CID 114420762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).