(4S,5R)-5-(iodomethyl)-4-propyl-2-(trichloromethyl)-4,5-dihydro-1,3-oxazole

C8H11Cl3INO — CID 13225942

IUPAC(4S,5R)-5-(iodomethyl)-4-propyl-2-(trichloromethyl)-4,5-dihydro-1,3-oxazole
SMILESCCC[C@@H]1N=C(C(Cl)(Cl)Cl)O[C@H]1CI
InChIInChI=1S/C8H11Cl3INO/c1-2-3-5-6(4-12)14-7(13-5)8(9,10)11/h5-6H,2-4H2,1H3/t5-,6-/m0/s1
InChIKeyDBUPPFMCRGTOQQ-WDSKDSINSA-N
MW370.45 g/mol
LogP3.76
Rot. Bonds3

About (4S,5R)-5-(iodomethyl)-4-propyl-2-(trichloromethyl)-4,5-dihydro-1,3-oxazole

(4S,5R)-5-(iodomethyl)-4-propyl-2-(trichloromethyl)-4,5-dihydro-1,3-oxazole (PubChem CID 13225942) has the molecular formula C8H11Cl3INO and a molecular weight of 370.45 g/mol. Its IUPAC name is (4S,5R)-5-(iodomethyl)-4-propyl-2-(trichloromethyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S,5R)-5-(iodomethyl)-4-propyl-2-(trichloromethyl)-4,5-dihydro-1,3-oxazole
PubChem CID13225942
Molecular FormulaC8H11Cl3INO
Molecular Weight370.45 g/mol
Exact Mass368.90
IUPAC Name(4S,5R)-5-(iodomethyl)-4-propyl-2-(trichloromethyl)-4,5-dihydro-1,3-oxazole
SMILESCCC[C@@H]1N=C(C(Cl)(Cl)Cl)O[C@H]1CI
InChIInChI=1S/C8H11Cl3INO/c1-2-3-5-6(4-12)14-7(13-5)8(9,10)11/h5-6H,2-4H2,1H3/t5-,6-/m0/s1
InChIKeyDBUPPFMCRGTOQQ-WDSKDSINSA-N
XLogP3.76
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.76
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 (4S,5R)-5-(iodomethyl)-4-propyl-2-(trichloromethyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S,5R)-5-(iodomethyl)-4-propyl-2-(trichloromethyl)-4,5-dihydro-1,3-oxazole (CID 13225942) is (4S,5R)-5-(iodomethyl)-4-propyl-2-(trichloromethyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S,5R)-5-(iodomethyl)-4-propyl-2-(trichloromethyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S,5R)-5-(iodomethyl)-4-propyl-2-(trichloromethyl)-4,5-dihydro-1,3-oxazole is CCC[C@@H]1N=C(C(Cl)(Cl)Cl)O[C@H]1CI.
What is the InChIKey of (4S,5R)-5-(iodomethyl)-4-propyl-2-(trichloromethyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is DBUPPFMCRGTOQQ-WDSKDSINSA-N. The full InChI is InChI=1S/C8H11Cl3INO/c1-2-3-5-6(4-12)14-7(13-5)8(9,10)11/h5-6H,2-4H2,1H3/t5-,6-/m0/s1.
What are the key properties of (4S,5R)-5-(iodomethyl)-4-propyl-2-(trichloromethyl)-4,5-dihydro-1,3-oxazole?
(4S,5R)-5-(iodomethyl)-4-propyl-2-(trichloromethyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 370.45 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-(iodomethyl)-4-propyl-2-(trichloromethyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 13225942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).