4-(4-bromophenyl)-2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazole;ethane;methyl cyclohexanecarboxylate

C21H25BrF5NO3 — CID 144828346

IUPAC4-(4-bromophenyl)-2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazole;ethane;methyl cyclohexanecarboxylate
SMILESCC.COC(=O)C1CCCCC1.FC(F)(F)C(F)(F)c1nc(-c2ccc(Br)cc2)co1
InChIInChI=1S/C11H5BrF5NO.C8H14O2.C2H6/c12-7-3-1-6(2-4-7)8-5-19-9(18-8)10(13,14)11(15,16)17;1-10-8(9)7-5-3-2-4-6-7;1-2/h1-5H;7H,2-6H2,1H3;1-2H3
InChIKeyYASKZRLIQCNUBG-UHFFFAOYSA-N
MW514.33 g/mol
LogP7.52
Rot. Bonds3

About 4-(4-bromophenyl)-2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazole;ethane;methyl cyclohexanecarboxylate

4-(4-bromophenyl)-2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazole;ethane;methyl cyclohexanecarboxylate (PubChem CID 144828346) has the molecular formula C21H25BrF5NO3 and a molecular weight of 514.33 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazole;ethane;methyl cyclohexanecarboxylate.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazole;ethane;methyl cyclohexanecarboxylate
PubChem CID144828346
Molecular FormulaC21H25BrF5NO3
Molecular Weight514.33 g/mol
Exact Mass513.09
IUPAC Name4-(4-bromophenyl)-2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazole;ethane;methyl cyclohexanecarboxylate
SMILESCC.COC(=O)C1CCCCC1.FC(F)(F)C(F)(F)c1nc(-c2ccc(Br)cc2)co1
InChIInChI=1S/C11H5BrF5NO.C8H14O2.C2H6/c12-7-3-1-6(2-4-7)8-5-19-9(18-8)10(13,14)11(15,16)17;1-10-8(9)7-5-3-2-4-6-7;1-2/h1-5H;7H,2-6H2,1H3;1-2H3
InChIKeyYASKZRLIQCNUBG-UHFFFAOYSA-N
XLogP7.52
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.33
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(4-bromophenyl)-2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazole;ethane;methyl cyclohexanecarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazole;ethane;methyl cyclohexanecarboxylate?
The IUPAC name of 4-(4-bromophenyl)-2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazole;ethane;methyl cyclohexanecarboxylate (CID 144828346) is 4-(4-bromophenyl)-2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazole;ethane;methyl cyclohexanecarboxylate.
What is the SMILES notation for 4-(4-bromophenyl)-2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazole;ethane;methyl cyclohexanecarboxylate?
The canonical SMILES for 4-(4-bromophenyl)-2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazole;ethane;methyl cyclohexanecarboxylate is CC.COC(=O)C1CCCCC1.FC(F)(F)C(F)(F)c1nc(-c2ccc(Br)cc2)co1.
What is the InChIKey of 4-(4-bromophenyl)-2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazole;ethane;methyl cyclohexanecarboxylate?
The InChIKey is YASKZRLIQCNUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BrF5NO.C8H14O2.C2H6/c12-7-3-1-6(2-4-7)8-5-19-9(18-8)10(13,14)11(15,16)17;1-10-8(9)7-5-3-2-4-6-7;1-2/h1-5H;7H,2-6H2,1H3;1-2H3.
What are the key properties of 4-(4-bromophenyl)-2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazole;ethane;methyl cyclohexanecarboxylate?
4-(4-bromophenyl)-2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazole;ethane;methyl cyclohexanecarboxylate has a molecular weight of 514.33 g/mol, XLogP of 7.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazole;ethane;methyl cyclohexanecarboxylate is sourced from PubChem (CID 144828346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).