1-(3-amino-1,1,1-trifluoropropan-2-yl)-3-ethylimidazol-2-one

C8H12F3N3O — CID 80578792

IUPAC1-(3-amino-1,1,1-trifluoropropan-2-yl)-3-ethylimidazol-2-one
SMILESCCn1ccn(C(CN)C(F)(F)F)c1=O
InChIInChI=1S/C8H12F3N3O/c1-2-13-3-4-14(7(13)15)6(5-12)8(9,10)11/h3-4,6H,2,5,12H2,1H3
InChIKeyROJCRCRWZRQQFP-UHFFFAOYSA-N
MW223.20 g/mol
LogP0.73
Rot. Bonds3

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

1-(3-amino-1,1,1-trifluoropropan-2-yl)-3-ethylimidazol-2-one (PubChem CID 80578792) has the molecular formula C8H12F3N3O and a molecular weight of 223.20 g/mol. Its IUPAC name is 1-(3-amino-1,1,1-trifluoropropan-2-yl)-3-ethylimidazol-2-one.

Molecular Properties

Compound Name1-(3-amino-1,1,1-trifluoropropan-2-yl)-3-ethylimidazol-2-one
PubChem CID80578792
Molecular FormulaC8H12F3N3O
Molecular Weight223.20 g/mol
Exact Mass223.09
IUPAC Name1-(3-amino-1,1,1-trifluoropropan-2-yl)-3-ethylimidazol-2-one
SMILESCCn1ccn(C(CN)C(F)(F)F)c1=O
InChIInChI=1S/C8H12F3N3O/c1-2-13-3-4-14(7(13)15)6(5-12)8(9,10)11/h3-4,6H,2,5,12H2,1H3
InChIKeyROJCRCRWZRQQFP-UHFFFAOYSA-N
XLogP0.73
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 50.73
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-ethylimidazol-2-one?
The IUPAC name of 1-(3-amino-1,1,1-trifluoropropan-2-yl)-3-ethylimidazol-2-one (CID 80578792) is 1-(3-amino-1,1,1-trifluoropropan-2-yl)-3-ethylimidazol-2-one.
What is the SMILES notation for 1-(3-amino-1,1,1-trifluoropropan-2-yl)-3-ethylimidazol-2-one?
The canonical SMILES for 1-(3-amino-1,1,1-trifluoropropan-2-yl)-3-ethylimidazol-2-one is CCn1ccn(C(CN)C(F)(F)F)c1=O.
What is the InChIKey of 1-(3-amino-1,1,1-trifluoropropan-2-yl)-3-ethylimidazol-2-one?
The InChIKey is ROJCRCRWZRQQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3O/c1-2-13-3-4-14(7(13)15)6(5-12)8(9,10)11/h3-4,6H,2,5,12H2,1H3.
What are the key properties of 1-(3-amino-1,1,1-trifluoropropan-2-yl)-3-ethylimidazol-2-one?
1-(3-amino-1,1,1-trifluoropropan-2-yl)-3-ethylimidazol-2-one has a molecular weight of 223.20 g/mol, XLogP of 0.73, 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-ethylimidazol-2-one is sourced from PubChem (CID 80578792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).