5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(4-methoxyphenyl)-1-(4-nitrophenyl)imidazolidine-2,4-dione

C19H13F6N3O5 — CID 11202372

IUPAC5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(4-methoxyphenyl)-1-(4-nitrophenyl)imidazolidine-2,4-dione
SMILESCOc1ccc(N2C(=O)C(C(C(F)(F)F)C(F)(F)F)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1
InChIInChI=1S/C19H13F6N3O5/c1-33-13-8-6-11(7-9-13)27-16(29)14(15(18(20,21)22)19(23,24)25)26(17(27)30)10-2-4-12(5-3-10)28(31)32/h2-9,14-15H,1H3
InChIKeyAJJUTERSBVZJPC-UHFFFAOYSA-N
MW477.32 g/mol
LogP4.69
Rot. Bonds5

About 5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(4-methoxyphenyl)-1-(4-nitrophenyl)imidazolidine-2,4-dione

5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(4-methoxyphenyl)-1-(4-nitrophenyl)imidazolidine-2,4-dione (PubChem CID 11202372) has the molecular formula C19H13F6N3O5 and a molecular weight of 477.32 g/mol. Its IUPAC name is 5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(4-methoxyphenyl)-1-(4-nitrophenyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(4-methoxyphenyl)-1-(4-nitrophenyl)imidazolidine-2,4-dione
PubChem CID11202372
Molecular FormulaC19H13F6N3O5
Molecular Weight477.32 g/mol
Exact Mass477.08
IUPAC Name5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(4-methoxyphenyl)-1-(4-nitrophenyl)imidazolidine-2,4-dione
SMILESCOc1ccc(N2C(=O)C(C(C(F)(F)F)C(F)(F)F)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1
InChIInChI=1S/C19H13F6N3O5/c1-33-13-8-6-11(7-9-13)27-16(29)14(15(18(20,21)22)19(23,24)25)26(17(27)30)10-2-4-12(5-3-10)28(31)32/h2-9,14-15H,1H3
InChIKeyAJJUTERSBVZJPC-UHFFFAOYSA-N
XLogP4.69
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.32
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(4-methoxyphenyl)-1-(4-nitrophenyl)imidazolidine-2,4-dione?
The IUPAC name of 5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(4-methoxyphenyl)-1-(4-nitrophenyl)imidazolidine-2,4-dione (CID 11202372) is 5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(4-methoxyphenyl)-1-(4-nitrophenyl)imidazolidine-2,4-dione.
What is the SMILES notation for 5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(4-methoxyphenyl)-1-(4-nitrophenyl)imidazolidine-2,4-dione?
The canonical SMILES for 5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(4-methoxyphenyl)-1-(4-nitrophenyl)imidazolidine-2,4-dione is COc1ccc(N2C(=O)C(C(C(F)(F)F)C(F)(F)F)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1.
What is the InChIKey of 5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(4-methoxyphenyl)-1-(4-nitrophenyl)imidazolidine-2,4-dione?
The InChIKey is AJJUTERSBVZJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F6N3O5/c1-33-13-8-6-11(7-9-13)27-16(29)14(15(18(20,21)22)19(23,24)25)26(17(27)30)10-2-4-12(5-3-10)28(31)32/h2-9,14-15H,1H3.
What are the key properties of 5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(4-methoxyphenyl)-1-(4-nitrophenyl)imidazolidine-2,4-dione?
5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(4-methoxyphenyl)-1-(4-nitrophenyl)imidazolidine-2,4-dione has a molecular weight of 477.32 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(4-methoxyphenyl)-1-(4-nitrophenyl)imidazolidine-2,4-dione is sourced from PubChem (CID 11202372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).