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

C11H16F3N3O — CID 116536460

IUPAC4-amino-5-methyl-1-prop-2-enyl-5-(4,4,4-trifluorobutyl)imidazol-2-one
SMILESC=CCN1C(=O)N=C(N)C1(C)CCCC(F)(F)F
InChIInChI=1S/C11H16F3N3O/c1-3-7-17-9(18)16-8(15)10(17,2)5-4-6-11(12,13)14/h3H,1,4-7H2,2H3,(H2,15,16,18)
InChIKeyVXBVMWPLEPWVBH-UHFFFAOYSA-N
MW263.26 g/mol
LogP2.46
Rot. Bonds5

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

4-amino-5-methyl-1-prop-2-enyl-5-(4,4,4-trifluorobutyl)imidazol-2-one (PubChem CID 116536460) has the molecular formula C11H16F3N3O and a molecular weight of 263.26 g/mol. Its IUPAC name is 4-amino-5-methyl-1-prop-2-enyl-5-(4,4,4-trifluorobutyl)imidazol-2-one.

Molecular Properties

Compound Name4-amino-5-methyl-1-prop-2-enyl-5-(4,4,4-trifluorobutyl)imidazol-2-one
PubChem CID116536460
Molecular FormulaC11H16F3N3O
Molecular Weight263.26 g/mol
Exact Mass263.12
IUPAC Name4-amino-5-methyl-1-prop-2-enyl-5-(4,4,4-trifluorobutyl)imidazol-2-one
SMILESC=CCN1C(=O)N=C(N)C1(C)CCCC(F)(F)F
InChIInChI=1S/C11H16F3N3O/c1-3-7-17-9(18)16-8(15)10(17,2)5-4-6-11(12,13)14/h3H,1,4-7H2,2H3,(H2,15,16,18)
InChIKeyVXBVMWPLEPWVBH-UHFFFAOYSA-N
XLogP2.46
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-methyl-1-prop-2-enyl-5-(4,4,4-trifluorobutyl)imidazol-2-one?
The IUPAC name of 4-amino-5-methyl-1-prop-2-enyl-5-(4,4,4-trifluorobutyl)imidazol-2-one (CID 116536460) is 4-amino-5-methyl-1-prop-2-enyl-5-(4,4,4-trifluorobutyl)imidazol-2-one.
What is the SMILES notation for 4-amino-5-methyl-1-prop-2-enyl-5-(4,4,4-trifluorobutyl)imidazol-2-one?
The canonical SMILES for 4-amino-5-methyl-1-prop-2-enyl-5-(4,4,4-trifluorobutyl)imidazol-2-one is C=CCN1C(=O)N=C(N)C1(C)CCCC(F)(F)F.
What is the InChIKey of 4-amino-5-methyl-1-prop-2-enyl-5-(4,4,4-trifluorobutyl)imidazol-2-one?
The InChIKey is VXBVMWPLEPWVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O/c1-3-7-17-9(18)16-8(15)10(17,2)5-4-6-11(12,13)14/h3H,1,4-7H2,2H3,(H2,15,16,18).
What are the key properties of 4-amino-5-methyl-1-prop-2-enyl-5-(4,4,4-trifluorobutyl)imidazol-2-one?
4-amino-5-methyl-1-prop-2-enyl-5-(4,4,4-trifluorobutyl)imidazol-2-one has a molecular weight of 263.26 g/mol, XLogP of 2.46, 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-prop-2-enyl-5-(4,4,4-trifluorobutyl)imidazol-2-one is sourced from PubChem (CID 116536460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).