1-(5-iodopentyl)-5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione

C17H19F3IN3O4 — CID 46945768

IUPAC1-(5-iodopentyl)-5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
SMILESCC1(C)C(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C(=O)N1CCCCCI
InChIInChI=1S/C17H19F3IN3O4/c1-16(2)14(25)23(15(26)22(16)9-5-3-4-8-21)11-6-7-13(24(27)28)12(10-11)17(18,19)20/h6-7,10H,3-5,8-9H2,1-2H3
InChIKeyUFIVTCQYGGXCFF-UHFFFAOYSA-N
MW513.25 g/mol
LogP4.77
Rot. Bonds7

About 1-(5-iodopentyl)-5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione

1-(5-iodopentyl)-5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione (PubChem CID 46945768) has the molecular formula C17H19F3IN3O4 and a molecular weight of 513.25 g/mol. Its IUPAC name is 1-(5-iodopentyl)-5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name1-(5-iodopentyl)-5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
PubChem CID46945768
Molecular FormulaC17H19F3IN3O4
Molecular Weight513.25 g/mol
Exact Mass513.04
IUPAC Name1-(5-iodopentyl)-5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
SMILESCC1(C)C(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C(=O)N1CCCCCI
InChIInChI=1S/C17H19F3IN3O4/c1-16(2)14(25)23(15(26)22(16)9-5-3-4-8-21)11-6-7-13(24(27)28)12(10-11)17(18,19)20/h6-7,10H,3-5,8-9H2,1-2H3
InChIKeyUFIVTCQYGGXCFF-UHFFFAOYSA-N
XLogP4.77
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.25
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-iodopentyl)-5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione?
The IUPAC name of 1-(5-iodopentyl)-5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione (CID 46945768) is 1-(5-iodopentyl)-5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione.
What is the SMILES notation for 1-(5-iodopentyl)-5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione?
The canonical SMILES for 1-(5-iodopentyl)-5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione is CC1(C)C(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C(=O)N1CCCCCI.
What is the InChIKey of 1-(5-iodopentyl)-5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione?
The InChIKey is UFIVTCQYGGXCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3IN3O4/c1-16(2)14(25)23(15(26)22(16)9-5-3-4-8-21)11-6-7-13(24(27)28)12(10-11)17(18,19)20/h6-7,10H,3-5,8-9H2,1-2H3.
What are the key properties of 1-(5-iodopentyl)-5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione?
1-(5-iodopentyl)-5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione has a molecular weight of 513.25 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-iodopentyl)-5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 46945768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).