ethyl 5-(2,3,4-trifluorophenyl)-1,3-oxazole-4-carboxylate

C12H8F3NO3 — CID 79755764

IUPACethyl 5-(2,3,4-trifluorophenyl)-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1ncoc1-c1ccc(F)c(F)c1F
InChIInChI=1S/C12H8F3NO3/c1-2-18-12(17)10-11(19-5-16-10)6-3-4-7(13)9(15)8(6)14/h3-5H,2H2,1H3
InChIKeyLWQBSFALOZBTRW-UHFFFAOYSA-N
MW271.19 g/mol
LogP2.94
Rot. Bonds3

About ethyl 5-(2,3,4-trifluorophenyl)-1,3-oxazole-4-carboxylate

ethyl 5-(2,3,4-trifluorophenyl)-1,3-oxazole-4-carboxylate (PubChem CID 79755764) has the molecular formula C12H8F3NO3 and a molecular weight of 271.19 g/mol. Its IUPAC name is ethyl 5-(2,3,4-trifluorophenyl)-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2,3,4-trifluorophenyl)-1,3-oxazole-4-carboxylate
PubChem CID79755764
Molecular FormulaC12H8F3NO3
Molecular Weight271.19 g/mol
Exact Mass271.05
IUPAC Nameethyl 5-(2,3,4-trifluorophenyl)-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1ncoc1-c1ccc(F)c(F)c1F
InChIInChI=1S/C12H8F3NO3/c1-2-18-12(17)10-11(19-5-16-10)6-3-4-7(13)9(15)8(6)14/h3-5H,2H2,1H3
InChIKeyLWQBSFALOZBTRW-UHFFFAOYSA-N
XLogP2.94
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.19
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(5-chloro-2-methylphenyl)-1,3-oxazole-4-carboxylate
CID 82891107
ethyl 5-(4-chloro-2,5-difluorophenyl)-1,3-oxazole-4-carboxylate
CID 82771967
ethyl 5-(3-chloro-2-methylphenyl)-1,3-oxazole-4-carboxylate
CID 107099722
ethyl 5-pyrimidin-2-yl-1,3-oxazole-4-carboxylate
CID 168859081
ethyl 5-[2-(4-methylsulfanylphenyl)phenyl]-1,3-oxazole-4-carboxylate
CID 175523587
ethyl 5-(4-phenylphenyl)-1,3-oxazole-4-carboxylate
CID 100802140
ethyl 5-[4-chloro-2-[(2-methyl-3-pyridinyl)amino]phenyl]-1,3-oxazole-4-carboxylate
CID 164562760
ethyl 5-(1-methylpyrazol-3-yl)-1,3-oxazole-4-carboxylate
CID 10846618
ethyl 5-[4-(2-hydroxyethyl)phenyl]-1,3-oxazole-4-carboxylate
CID 170887366
ethyl 5-(6-fluoro-1-benzothiophen-2-yl)-1,3-oxazole-4-carboxylate
CID 81104544
ethyl 5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylate
CID 2739543
ethyl 5-(3-methoxyphenyl)-1,3-oxazole-4-carboxylate
CID 46942091

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,3,4-trifluorophenyl)-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 5-(2,3,4-trifluorophenyl)-1,3-oxazole-4-carboxylate (CID 79755764) is ethyl 5-(2,3,4-trifluorophenyl)-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2,3,4-trifluorophenyl)-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2,3,4-trifluorophenyl)-1,3-oxazole-4-carboxylate is CCOC(=O)c1ncoc1-c1ccc(F)c(F)c1F.
What is the InChIKey of ethyl 5-(2,3,4-trifluorophenyl)-1,3-oxazole-4-carboxylate?
The InChIKey is LWQBSFALOZBTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO3/c1-2-18-12(17)10-11(19-5-16-10)6-3-4-7(13)9(15)8(6)14/h3-5H,2H2,1H3.
What are the key properties of ethyl 5-(2,3,4-trifluorophenyl)-1,3-oxazole-4-carboxylate?
ethyl 5-(2,3,4-trifluorophenyl)-1,3-oxazole-4-carboxylate has a molecular weight of 271.19 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,3,4-trifluorophenyl)-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 79755764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).