2,2,2-trifluoroethyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

C13H9ClF3NO3 — CID 2104302

IUPAC2,2,2-trifluoroethyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)OCC(F)(F)F
InChIInChI=1S/C13H9ClF3NO3/c1-7-10(12(19)20-6-13(15,16)17)11(18-21-7)8-4-2-3-5-9(8)14/h2-5H,6H2,1H3
InChIKeyDXIRDEGSKPBVMB-UHFFFAOYSA-N
MW319.67 g/mol
LogP4.02
Rot. Bonds3

About 2,2,2-trifluoroethyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

2,2,2-trifluoroethyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 2104302) has the molecular formula C13H9ClF3NO3 and a molecular weight of 319.67 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID2104302
Molecular FormulaC13H9ClF3NO3
Molecular Weight319.67 g/mol
Exact Mass319.02
IUPAC Name2,2,2-trifluoroethyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)OCC(F)(F)F
InChIInChI=1S/C13H9ClF3NO3/c1-7-10(12(19)20-6-13(15,16)17)11(18-21-7)8-4-2-3-5-9(8)14/h2-5H,6H2,1H3
InChIKeyDXIRDEGSKPBVMB-UHFFFAOYSA-N
XLogP4.02
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.67
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (CID 2104302) is 2,2,2-trifluoroethyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is Cc1onc(-c2ccccc2Cl)c1C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is DXIRDEGSKPBVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3NO3/c1-7-10(12(19)20-6-13(15,16)17)11(18-21-7)8-4-2-3-5-9(8)14/h2-5H,6H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
2,2,2-trifluoroethyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 319.67 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 2104302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).