ethyl 2,2-difluoro-3-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoate

C15H14F5NO3 — CID 162417700

IUPACethyl 2,2-difluoro-3-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoate
SMILESCCOC(=O)C(F)(F)CC1CC(c2cccc(C(F)(F)F)c2)=NO1
InChIInChI=1S/C15H14F5NO3/c1-2-23-13(22)14(16,17)8-11-7-12(21-24-11)9-4-3-5-10(6-9)15(18,19)20/h3-6,11H,2,7-8H2,1H3
InChIKeyGWDVFBXSZDJZQV-UHFFFAOYSA-N
MW351.27 g/mol
LogP3.79
Rot. Bonds5

About ethyl 2,2-difluoro-3-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoate

ethyl 2,2-difluoro-3-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoate (PubChem CID 162417700) has the molecular formula C15H14F5NO3 and a molecular weight of 351.27 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoate
PubChem CID162417700
Molecular FormulaC15H14F5NO3
Molecular Weight351.27 g/mol
Exact Mass351.09
IUPAC Nameethyl 2,2-difluoro-3-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoate
SMILESCCOC(=O)C(F)(F)CC1CC(c2cccc(C(F)(F)F)c2)=NO1
InChIInChI=1S/C15H14F5NO3/c1-2-23-13(22)14(16,17)8-11-7-12(21-24-11)9-4-3-5-10(6-9)15(18,19)20/h3-6,11H,2,7-8H2,1H3
InChIKeyGWDVFBXSZDJZQV-UHFFFAOYSA-N
XLogP3.79
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoate?
The IUPAC name of ethyl 2,2-difluoro-3-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoate (CID 162417700) is ethyl 2,2-difluoro-3-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoate is CCOC(=O)C(F)(F)CC1CC(c2cccc(C(F)(F)F)c2)=NO1.
What is the InChIKey of ethyl 2,2-difluoro-3-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoate?
The InChIKey is GWDVFBXSZDJZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F5NO3/c1-2-23-13(22)14(16,17)8-11-7-12(21-24-11)9-4-3-5-10(6-9)15(18,19)20/h3-6,11H,2,7-8H2,1H3.
What are the key properties of ethyl 2,2-difluoro-3-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoate?
ethyl 2,2-difluoro-3-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoate has a molecular weight of 351.27 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoate is sourced from PubChem (CID 162417700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).