[2-(2,6-difluoroanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate

C14H12F2N2O4 — CID 2113722

IUPAC[2-(2,6-difluoroanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C)c1C(=O)OCC(=O)Nc1c(F)cccc1F
InChIInChI=1S/C14H12F2N2O4/c1-7-12(8(2)22-18-7)14(20)21-6-11(19)17-13-9(15)4-3-5-10(13)16/h3-5H,6H2,1-2H3,(H,17,19)
InChIKeyMVOWYKLZSUPVQE-UHFFFAOYSA-N
MW310.26 g/mol
LogP2.37
Rot. Bonds4

About [2-(2,6-difluoroanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate

[2-(2,6-difluoroanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (PubChem CID 2113722) has the molecular formula C14H12F2N2O4 and a molecular weight of 310.26 g/mol. Its IUPAC name is [2-(2,6-difluoroanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2,6-difluoroanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
PubChem CID2113722
Molecular FormulaC14H12F2N2O4
Molecular Weight310.26 g/mol
Exact Mass310.08
IUPAC Name[2-(2,6-difluoroanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C)c1C(=O)OCC(=O)Nc1c(F)cccc1F
InChIInChI=1S/C14H12F2N2O4/c1-7-12(8(2)22-18-7)14(20)21-6-11(19)17-13-9(15)4-3-5-10(13)16/h3-5H,6H2,1-2H3,(H,17,19)
InChIKeyMVOWYKLZSUPVQE-UHFFFAOYSA-N
XLogP2.37
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.26
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2,6-difluoroanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-(2,6-difluoroanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (CID 2113722) is [2-(2,6-difluoroanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-(2,6-difluoroanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-(2,6-difluoroanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is Cc1noc(C)c1C(=O)OCC(=O)Nc1c(F)cccc1F.
What is the InChIKey of [2-(2,6-difluoroanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The InChIKey is MVOWYKLZSUPVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O4/c1-7-12(8(2)22-18-7)14(20)21-6-11(19)17-13-9(15)4-3-5-10(13)16/h3-5H,6H2,1-2H3,(H,17,19).
What are the key properties of [2-(2,6-difluoroanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
[2-(2,6-difluoroanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate has a molecular weight of 310.26 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-difluoroanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 2113722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).