3-[2-(2,2-difluoroethoxy)ethyl]-5-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione

C14H15F2N3O5 — CID 138047633

IUPAC3-[2-(2,2-difluoroethoxy)ethyl]-5-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione
SMILESO=C1NC(Cc2ccc([N+](=O)[O-])cc2)C(=O)N1CCOCC(F)F
InChIInChI=1S/C14H15F2N3O5/c15-12(16)8-24-6-5-18-13(20)11(17-14(18)21)7-9-1-3-10(4-2-9)19(22)23/h1-4,11-12H,5-8H2,(H,17,21)
InChIKeyRZRBKRLBOHDJLV-UHFFFAOYSA-N
MW343.29 g/mol
LogP1.34
Rot. Bonds8

About 3-[2-(2,2-difluoroethoxy)ethyl]-5-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione

3-[2-(2,2-difluoroethoxy)ethyl]-5-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione (PubChem CID 138047633) has the molecular formula C14H15F2N3O5 and a molecular weight of 343.29 g/mol. Its IUPAC name is 3-[2-(2,2-difluoroethoxy)ethyl]-5-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-(2,2-difluoroethoxy)ethyl]-5-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione
PubChem CID138047633
Molecular FormulaC14H15F2N3O5
Molecular Weight343.29 g/mol
Exact Mass343.10
IUPAC Name3-[2-(2,2-difluoroethoxy)ethyl]-5-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione
SMILESO=C1NC(Cc2ccc([N+](=O)[O-])cc2)C(=O)N1CCOCC(F)F
InChIInChI=1S/C14H15F2N3O5/c15-12(16)8-24-6-5-18-13(20)11(17-14(18)21)7-9-1-3-10(4-2-9)19(22)23/h1-4,11-12H,5-8H2,(H,17,21)
InChIKeyRZRBKRLBOHDJLV-UHFFFAOYSA-N
XLogP1.34
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', '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-[2-(2,2-difluoroethoxy)ethyl]-5-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione?
The IUPAC name of 3-[2-(2,2-difluoroethoxy)ethyl]-5-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione (CID 138047633) is 3-[2-(2,2-difluoroethoxy)ethyl]-5-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-[2-(2,2-difluoroethoxy)ethyl]-5-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for 3-[2-(2,2-difluoroethoxy)ethyl]-5-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione is O=C1NC(Cc2ccc([N+](=O)[O-])cc2)C(=O)N1CCOCC(F)F.
What is the InChIKey of 3-[2-(2,2-difluoroethoxy)ethyl]-5-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione?
The InChIKey is RZRBKRLBOHDJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2N3O5/c15-12(16)8-24-6-5-18-13(20)11(17-14(18)21)7-9-1-3-10(4-2-9)19(22)23/h1-4,11-12H,5-8H2,(H,17,21).
What are the key properties of 3-[2-(2,2-difluoroethoxy)ethyl]-5-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione?
3-[2-(2,2-difluoroethoxy)ethyl]-5-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione has a molecular weight of 343.29 g/mol, XLogP of 1.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-difluoroethoxy)ethyl]-5-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 138047633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).