3-[4-(1,1-difluoroprop-2-enoxy)-3-nitrophenyl]-5,5-dimethylimidazolidine-2,4-dione

C14H13F2N3O5 — CID 143507448

IUPAC3-[4-(1,1-difluoroprop-2-enoxy)-3-nitrophenyl]-5,5-dimethylimidazolidine-2,4-dione
SMILESC=CC(F)(F)Oc1ccc(N2C(=O)NC(C)(C)C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13F2N3O5/c1-4-14(15,16)24-10-6-5-8(7-9(10)19(22)23)18-11(20)13(2,3)17-12(18)21/h4-7H,1H2,2-3H3,(H,17,21)
InChIKeyCULOXDRTBPLXGF-UHFFFAOYSA-N
MW341.27 g/mol
LogP2.59
Rot. Bonds5

About 3-[4-(1,1-difluoroprop-2-enoxy)-3-nitrophenyl]-5,5-dimethylimidazolidine-2,4-dione

3-[4-(1,1-difluoroprop-2-enoxy)-3-nitrophenyl]-5,5-dimethylimidazolidine-2,4-dione (PubChem CID 143507448) has the molecular formula C14H13F2N3O5 and a molecular weight of 341.27 g/mol. Its IUPAC name is 3-[4-(1,1-difluoroprop-2-enoxy)-3-nitrophenyl]-5,5-dimethylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[4-(1,1-difluoroprop-2-enoxy)-3-nitrophenyl]-5,5-dimethylimidazolidine-2,4-dione
PubChem CID143507448
Molecular FormulaC14H13F2N3O5
Molecular Weight341.27 g/mol
Exact Mass341.08
IUPAC Name3-[4-(1,1-difluoroprop-2-enoxy)-3-nitrophenyl]-5,5-dimethylimidazolidine-2,4-dione
SMILESC=CC(F)(F)Oc1ccc(N2C(=O)NC(C)(C)C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13F2N3O5/c1-4-14(15,16)24-10-6-5-8(7-9(10)19(22)23)18-11(20)13(2,3)17-12(18)21/h4-7H,1H2,2-3H3,(H,17,21)
InChIKeyCULOXDRTBPLXGF-UHFFFAOYSA-N
XLogP2.59
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.27
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1-difluoroprop-2-enoxy)-3-nitrophenyl]-5,5-dimethylimidazolidine-2,4-dione?
The IUPAC name of 3-[4-(1,1-difluoroprop-2-enoxy)-3-nitrophenyl]-5,5-dimethylimidazolidine-2,4-dione (CID 143507448) is 3-[4-(1,1-difluoroprop-2-enoxy)-3-nitrophenyl]-5,5-dimethylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[4-(1,1-difluoroprop-2-enoxy)-3-nitrophenyl]-5,5-dimethylimidazolidine-2,4-dione?
The canonical SMILES for 3-[4-(1,1-difluoroprop-2-enoxy)-3-nitrophenyl]-5,5-dimethylimidazolidine-2,4-dione is C=CC(F)(F)Oc1ccc(N2C(=O)NC(C)(C)C2=O)cc1[N+](=O)[O-].
What is the InChIKey of 3-[4-(1,1-difluoroprop-2-enoxy)-3-nitrophenyl]-5,5-dimethylimidazolidine-2,4-dione?
The InChIKey is CULOXDRTBPLXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N3O5/c1-4-14(15,16)24-10-6-5-8(7-9(10)19(22)23)18-11(20)13(2,3)17-12(18)21/h4-7H,1H2,2-3H3,(H,17,21).
What are the key properties of 3-[4-(1,1-difluoroprop-2-enoxy)-3-nitrophenyl]-5,5-dimethylimidazolidine-2,4-dione?
3-[4-(1,1-difluoroprop-2-enoxy)-3-nitrophenyl]-5,5-dimethylimidazolidine-2,4-dione has a molecular weight of 341.27 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,1-difluoroprop-2-enoxy)-3-nitrophenyl]-5,5-dimethylimidazolidine-2,4-dione is sourced from PubChem (CID 143507448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).