4-(iodomethyl)-5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole

C12H8F6INO — CID 89300347

IUPAC4-(iodomethyl)-5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole
SMILESFC(F)(F)c1cccc(C2=NC(CI)C(C(F)(F)F)O2)c1
InChIInChI=1S/C12H8F6INO/c13-11(14,15)7-3-1-2-6(4-7)10-20-8(5-19)9(21-10)12(16,17)18/h1-4,8-9H,5H2
InChIKeyCHXMETLYPJXHBV-UHFFFAOYSA-N
MW423.09 g/mol
LogP4.22
Rot. Bonds2

About 4-(iodomethyl)-5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole

4-(iodomethyl)-5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole (PubChem CID 89300347) has the molecular formula C12H8F6INO and a molecular weight of 423.09 g/mol. Its IUPAC name is 4-(iodomethyl)-5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name4-(iodomethyl)-5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole
PubChem CID89300347
Molecular FormulaC12H8F6INO
Molecular Weight423.09 g/mol
Exact Mass422.96
IUPAC Name4-(iodomethyl)-5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole
SMILESFC(F)(F)c1cccc(C2=NC(CI)C(C(F)(F)F)O2)c1
InChIInChI=1S/C12H8F6INO/c13-11(14,15)7-3-1-2-6(4-7)10-20-8(5-19)9(21-10)12(16,17)18/h1-4,8-9H,5H2
InChIKeyCHXMETLYPJXHBV-UHFFFAOYSA-N
XLogP4.22
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.09
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(iodomethyl)-5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of 4-(iodomethyl)-5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole (CID 89300347) is 4-(iodomethyl)-5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 4-(iodomethyl)-5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 4-(iodomethyl)-5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole is FC(F)(F)c1cccc(C2=NC(CI)C(C(F)(F)F)O2)c1.
What is the InChIKey of 4-(iodomethyl)-5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is CHXMETLYPJXHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F6INO/c13-11(14,15)7-3-1-2-6(4-7)10-20-8(5-19)9(21-10)12(16,17)18/h1-4,8-9H,5H2.
What are the key properties of 4-(iodomethyl)-5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole?
4-(iodomethyl)-5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 423.09 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(iodomethyl)-5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 89300347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).