1-(3-amino-1,1,1-trifluoropropan-2-yl)-3-propan-2-ylimidazol-2-one

C9H14F3N3O — CID 80579557

IUPAC1-(3-amino-1,1,1-trifluoropropan-2-yl)-3-propan-2-ylimidazol-2-one
SMILESCC(C)n1ccn(C(CN)C(F)(F)F)c1=O
InChIInChI=1S/C9H14F3N3O/c1-6(2)14-3-4-15(8(14)16)7(5-13)9(10,11)12/h3-4,6-7H,5,13H2,1-2H3
InChIKeyKLKGKXDQGVKPFP-UHFFFAOYSA-N
MW237.23 g/mol
LogP1.29
Rot. Bonds3

About 1-(3-amino-1,1,1-trifluoropropan-2-yl)-3-propan-2-ylimidazol-2-one

1-(3-amino-1,1,1-trifluoropropan-2-yl)-3-propan-2-ylimidazol-2-one (PubChem CID 80579557) has the molecular formula C9H14F3N3O and a molecular weight of 237.23 g/mol. Its IUPAC name is 1-(3-amino-1,1,1-trifluoropropan-2-yl)-3-propan-2-ylimidazol-2-one.

Molecular Properties

Compound Name1-(3-amino-1,1,1-trifluoropropan-2-yl)-3-propan-2-ylimidazol-2-one
PubChem CID80579557
Molecular FormulaC9H14F3N3O
Molecular Weight237.23 g/mol
Exact Mass237.11
IUPAC Name1-(3-amino-1,1,1-trifluoropropan-2-yl)-3-propan-2-ylimidazol-2-one
SMILESCC(C)n1ccn(C(CN)C(F)(F)F)c1=O
InChIInChI=1S/C9H14F3N3O/c1-6(2)14-3-4-15(8(14)16)7(5-13)9(10,11)12/h3-4,6-7H,5,13H2,1-2H3
InChIKeyKLKGKXDQGVKPFP-UHFFFAOYSA-N
XLogP1.29
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,1,1-trifluoropropan-2-yl)-3-propan-2-ylimidazol-2-one?
The IUPAC name of 1-(3-amino-1,1,1-trifluoropropan-2-yl)-3-propan-2-ylimidazol-2-one (CID 80579557) is 1-(3-amino-1,1,1-trifluoropropan-2-yl)-3-propan-2-ylimidazol-2-one.
What is the SMILES notation for 1-(3-amino-1,1,1-trifluoropropan-2-yl)-3-propan-2-ylimidazol-2-one?
The canonical SMILES for 1-(3-amino-1,1,1-trifluoropropan-2-yl)-3-propan-2-ylimidazol-2-one is CC(C)n1ccn(C(CN)C(F)(F)F)c1=O.
What is the InChIKey of 1-(3-amino-1,1,1-trifluoropropan-2-yl)-3-propan-2-ylimidazol-2-one?
The InChIKey is KLKGKXDQGVKPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O/c1-6(2)14-3-4-15(8(14)16)7(5-13)9(10,11)12/h3-4,6-7H,5,13H2,1-2H3.
What are the key properties of 1-(3-amino-1,1,1-trifluoropropan-2-yl)-3-propan-2-ylimidazol-2-one?
1-(3-amino-1,1,1-trifluoropropan-2-yl)-3-propan-2-ylimidazol-2-one has a molecular weight of 237.23 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-1,1,1-trifluoropropan-2-yl)-3-propan-2-ylimidazol-2-one is sourced from PubChem (CID 80579557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).