ethyl 2-(2,3,5,6-tetrafluoroanilino)-1,3-oxazole-4-carboxylate

C12H8F4N2O3 — CID 107645105

IUPACethyl 2-(2,3,5,6-tetrafluoroanilino)-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1coc(Nc2c(F)c(F)cc(F)c2F)n1
InChIInChI=1S/C12H8F4N2O3/c1-2-20-11(19)7-4-21-12(17-7)18-10-8(15)5(13)3-6(14)9(10)16/h3-4H,2H2,1H3,(H,17,18)
InChIKeyZSRNZSXPQBBKDQ-UHFFFAOYSA-N
MW304.20 g/mol
LogP3.15
Rot. Bonds4

About ethyl 2-(2,3,5,6-tetrafluoroanilino)-1,3-oxazole-4-carboxylate

ethyl 2-(2,3,5,6-tetrafluoroanilino)-1,3-oxazole-4-carboxylate (PubChem CID 107645105) has the molecular formula C12H8F4N2O3 and a molecular weight of 304.20 g/mol. Its IUPAC name is ethyl 2-(2,3,5,6-tetrafluoroanilino)-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,3,5,6-tetrafluoroanilino)-1,3-oxazole-4-carboxylate
PubChem CID107645105
Molecular FormulaC12H8F4N2O3
Molecular Weight304.20 g/mol
Exact Mass304.05
IUPAC Nameethyl 2-(2,3,5,6-tetrafluoroanilino)-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1coc(Nc2c(F)c(F)cc(F)c2F)n1
InChIInChI=1S/C12H8F4N2O3/c1-2-20-11(19)7-4-21-12(17-7)18-10-8(15)5(13)3-6(14)9(10)16/h3-4H,2H2,1H3,(H,17,18)
InChIKeyZSRNZSXPQBBKDQ-UHFFFAOYSA-N
XLogP3.15
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.20
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-fluoroanilino)-1,3-oxazole-4-carboxylate
CID 113377091
ethyl 2-(4-chloro-3-fluoroanilino)-1,3-oxazole-4-carboxylate
CID 113377178
ethyl 2-(2-chloro-6-methylanilino)-1,3-oxazole-4-carboxylate
CID 113377331
ethyl 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1,3-oxazole-4-carboxylate
CID 114008821
ethyl 2-[(1-methylpyrazol-4-yl)amino]-1,3-oxazole-4-carboxylate
CID 113377129
ethyl 2-(3,3-dimethylbutan-2-ylamino)-1,3-oxazole-4-carboxylate
CID 104828592
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-oxazole-4-carboxylate
CID 53404549
ethyl 2-(3-methylbut-2-enylamino)-1,3-oxazole-4-carboxylate
CID 106189842
ethyl 6-(difluoromethyl)-4,5-difluoropyridine-2-carboxylate
CID 134677164
ethyl 2-[(2-methyl-2-methylsulfonylpropyl)amino]-1,3-oxazole-4-carboxylate
CID 113377340
ethyl 2-[(2-hydroxy-4,4-dimethylpentyl)amino]-1,3-oxazole-4-carboxylate
CID 107153189
ethyl 2-[[(1S,2S)-2-hydroxycyclooctyl]amino]-1,3-oxazole-4-carboxylate
CID 146044572

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,3,5,6-tetrafluoroanilino)-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 2-(2,3,5,6-tetrafluoroanilino)-1,3-oxazole-4-carboxylate (CID 107645105) is ethyl 2-(2,3,5,6-tetrafluoroanilino)-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(2,3,5,6-tetrafluoroanilino)-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 2-(2,3,5,6-tetrafluoroanilino)-1,3-oxazole-4-carboxylate is CCOC(=O)c1coc(Nc2c(F)c(F)cc(F)c2F)n1.
What is the InChIKey of ethyl 2-(2,3,5,6-tetrafluoroanilino)-1,3-oxazole-4-carboxylate?
The InChIKey is ZSRNZSXPQBBKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F4N2O3/c1-2-20-11(19)7-4-21-12(17-7)18-10-8(15)5(13)3-6(14)9(10)16/h3-4H,2H2,1H3,(H,17,18).
What are the key properties of ethyl 2-(2,3,5,6-tetrafluoroanilino)-1,3-oxazole-4-carboxylate?
ethyl 2-(2,3,5,6-tetrafluoroanilino)-1,3-oxazole-4-carboxylate has a molecular weight of 304.20 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,3,5,6-tetrafluoroanilino)-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 107645105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).