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

C12H11F3INO — CID 89300633

IUPAC4-(iodomethyl)-5-methyl-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole
SMILESCC1OC(c2cccc(C(F)(F)F)c2)=NC1CI
InChIInChI=1S/C12H11F3INO/c1-7-10(6-16)17-11(18-7)8-3-2-4-9(5-8)12(13,14)15/h2-5,7,10H,6H2,1H3
InChIKeyBTXCZBUSKUUQAO-UHFFFAOYSA-N
MW369.12 g/mol
LogP3.67
Rot. Bonds2

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

4-(iodomethyl)-5-methyl-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole (PubChem CID 89300633) has the molecular formula C12H11F3INO and a molecular weight of 369.12 g/mol. Its IUPAC name is 4-(iodomethyl)-5-methyl-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name4-(iodomethyl)-5-methyl-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole
PubChem CID89300633
Molecular FormulaC12H11F3INO
Molecular Weight369.12 g/mol
Exact Mass368.98
IUPAC Name4-(iodomethyl)-5-methyl-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole
SMILESCC1OC(c2cccc(C(F)(F)F)c2)=NC1CI
InChIInChI=1S/C12H11F3INO/c1-7-10(6-16)17-11(18-7)8-3-2-4-9(5-8)12(13,14)15/h2-5,7,10H,6H2,1H3
InChIKeyBTXCZBUSKUUQAO-UHFFFAOYSA-N
XLogP3.67
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.12
LogP ≤ 53.67
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-methyl-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of 4-(iodomethyl)-5-methyl-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole (CID 89300633) is 4-(iodomethyl)-5-methyl-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 4-(iodomethyl)-5-methyl-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 4-(iodomethyl)-5-methyl-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole is CC1OC(c2cccc(C(F)(F)F)c2)=NC1CI.
What is the InChIKey of 4-(iodomethyl)-5-methyl-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is BTXCZBUSKUUQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3INO/c1-7-10(6-16)17-11(18-7)8-3-2-4-9(5-8)12(13,14)15/h2-5,7,10H,6H2,1H3.
What are the key properties of 4-(iodomethyl)-5-methyl-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole?
4-(iodomethyl)-5-methyl-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 369.12 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(iodomethyl)-5-methyl-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 89300633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).