3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-propylimidazolidine-2,4-dione

C9H14F3N3O2 — CID 43752804

IUPAC3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-propylimidazolidine-2,4-dione
SMILESCCCC1NC(=O)N(C(CN)C(F)(F)F)C1=O
InChIInChI=1S/C9H14F3N3O2/c1-2-3-5-7(16)15(8(17)14-5)6(4-13)9(10,11)12/h5-6H,2-4,13H2,1H3,(H,14,17)
InChIKeyQMPNVJQEQLYOBO-UHFFFAOYSA-N
MW253.22 g/mol
LogP0.60
Rot. Bonds4

About 3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-propylimidazolidine-2,4-dione

3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-propylimidazolidine-2,4-dione (PubChem CID 43752804) has the molecular formula C9H14F3N3O2 and a molecular weight of 253.22 g/mol. Its IUPAC name is 3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-propylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-propylimidazolidine-2,4-dione
PubChem CID43752804
Molecular FormulaC9H14F3N3O2
Molecular Weight253.22 g/mol
Exact Mass253.10
IUPAC Name3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-propylimidazolidine-2,4-dione
SMILESCCCC1NC(=O)N(C(CN)C(F)(F)F)C1=O
InChIInChI=1S/C9H14F3N3O2/c1-2-3-5-7(16)15(8(17)14-5)6(4-13)9(10,11)12/h5-6H,2-4,13H2,1H3,(H,14,17)
InChIKeyQMPNVJQEQLYOBO-UHFFFAOYSA-N
XLogP0.60
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-propylimidazolidine-2,4-dione?
The IUPAC name of 3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-propylimidazolidine-2,4-dione (CID 43752804) is 3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-propylimidazolidine-2,4-dione.
What is the SMILES notation for 3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-propylimidazolidine-2,4-dione?
The canonical SMILES for 3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-propylimidazolidine-2,4-dione is CCCC1NC(=O)N(C(CN)C(F)(F)F)C1=O.
What is the InChIKey of 3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-propylimidazolidine-2,4-dione?
The InChIKey is QMPNVJQEQLYOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O2/c1-2-3-5-7(16)15(8(17)14-5)6(4-13)9(10,11)12/h5-6H,2-4,13H2,1H3,(H,14,17).
What are the key properties of 3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-propylimidazolidine-2,4-dione?
3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-propylimidazolidine-2,4-dione has a molecular weight of 253.22 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-propylimidazolidine-2,4-dione is sourced from PubChem (CID 43752804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).