methyl 2-(2,3,3-trifluoropropyl)-4,5-dihydro-1,3-oxazole-4-carboxylate

C8H10F3NO3 — CID 175565992

IUPACmethyl 2-(2,3,3-trifluoropropyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)C1COC(CC(F)C(F)F)=N1
InChIInChI=1S/C8H10F3NO3/c1-14-8(13)5-3-15-6(12-5)2-4(9)7(10)11/h4-5,7H,2-3H2,1H3
InChIKeyXCWKDOJZLOJURN-UHFFFAOYSA-N
MW225.17 g/mol
LogP0.95
Rot. Bonds4

About methyl 2-(2,3,3-trifluoropropyl)-4,5-dihydro-1,3-oxazole-4-carboxylate

methyl 2-(2,3,3-trifluoropropyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 175565992) has the molecular formula C8H10F3NO3 and a molecular weight of 225.17 g/mol. Its IUPAC name is methyl 2-(2,3,3-trifluoropropyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2,3,3-trifluoropropyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID175565992
Molecular FormulaC8H10F3NO3
Molecular Weight225.17 g/mol
Exact Mass225.06
IUPAC Namemethyl 2-(2,3,3-trifluoropropyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)C1COC(CC(F)C(F)F)=N1
InChIInChI=1S/C8H10F3NO3/c1-14-8(13)5-3-15-6(12-5)2-4(9)7(10)11/h4-5,7H,2-3H2,1H3
InChIKeyXCWKDOJZLOJURN-UHFFFAOYSA-N
XLogP0.95
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.17
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,3,3-trifluoropropyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-(2,3,3-trifluoropropyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 175565992) is methyl 2-(2,3,3-trifluoropropyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-(2,3,3-trifluoropropyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-(2,3,3-trifluoropropyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is COC(=O)C1COC(CC(F)C(F)F)=N1.
What is the InChIKey of methyl 2-(2,3,3-trifluoropropyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is XCWKDOJZLOJURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3NO3/c1-14-8(13)5-3-15-6(12-5)2-4(9)7(10)11/h4-5,7H,2-3H2,1H3.
What are the key properties of methyl 2-(2,3,3-trifluoropropyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
methyl 2-(2,3,3-trifluoropropyl)-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 225.17 g/mol, XLogP of 0.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,3,3-trifluoropropyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 175565992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).