4-(chloromethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-oxazole

C8H9ClF3NO2 — CID 103213594

IUPAC4-(chloromethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-oxazole
SMILESFC(F)(F)COCCc1ocnc1CCl
InChIInChI=1S/C8H9ClF3NO2/c9-3-6-7(15-5-13-6)1-2-14-4-8(10,11)12/h5H,1-4H2
InChIKeyMNSHCCWKEIGFIZ-UHFFFAOYSA-N
MW243.61 g/mol
LogP2.53
Rot. Bonds5

About 4-(chloromethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-oxazole

4-(chloromethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-oxazole (PubChem CID 103213594) has the molecular formula C8H9ClF3NO2 and a molecular weight of 243.61 g/mol. Its IUPAC name is 4-(chloromethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-oxazole.

Molecular Properties

Compound Name4-(chloromethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-oxazole
PubChem CID103213594
Molecular FormulaC8H9ClF3NO2
Molecular Weight243.61 g/mol
Exact Mass243.03
IUPAC Name4-(chloromethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-oxazole
SMILESFC(F)(F)COCCc1ocnc1CCl
InChIInChI=1S/C8H9ClF3NO2/c9-3-6-7(15-5-13-6)1-2-14-4-8(10,11)12/h5H,1-4H2
InChIKeyMNSHCCWKEIGFIZ-UHFFFAOYSA-N
XLogP2.53
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.61
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-oxazole?
The IUPAC name of 4-(chloromethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-oxazole (CID 103213594) is 4-(chloromethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-oxazole.
What is the SMILES notation for 4-(chloromethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-oxazole?
The canonical SMILES for 4-(chloromethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-oxazole is FC(F)(F)COCCc1ocnc1CCl.
What is the InChIKey of 4-(chloromethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-oxazole?
The InChIKey is MNSHCCWKEIGFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF3NO2/c9-3-6-7(15-5-13-6)1-2-14-4-8(10,11)12/h5H,1-4H2.
What are the key properties of 4-(chloromethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-oxazole?
4-(chloromethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-oxazole has a molecular weight of 243.61 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-oxazole is sourced from PubChem (CID 103213594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).