N-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]-2,2-dibromoacetamide

C21H12Br2ClF9N2O2 — CID 87183706

About N-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]-2,2-dibromoacetamide

N-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]-2,2-dibromoacetamide (PubChem CID 87183706) has the molecular formula C21H12Br2ClF9N2O2 and a molecular weight of 690.58 g/mol. Its IUPAC name is N-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]-2,2-dibromoacetamide.

Molecular Properties

• Compound Name: N-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]-2,2-dibromoacetamide
• PubChem CID: 87183706
• Molecular Formula: C21H12Br2ClF9N2O2
• Molecular Weight: 690.58 g/mol
• Exact Mass: 687.88
• IUPAC Name: N-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]-2,2-dibromoacetamide
• SMILES: O=C(NCc1ccc(C2=NOC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1Cl)C(Br)Br
• InChI: InChI=1S/C21H12Br2ClF9N2O2/c22-16(23)17(36)34-8-10-2-1-9(3-14(10)24)15-7-18(37-35-15,21(31,32)33)11-4-12(19(25,26)27)6-13(5-11)20(28,29)30/h1-6,16H,7-8H2,(H,34,36)
• InChIKey: OSEJCACUWVNRJR-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.58
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]-2,2-dibromoacetamide?

The IUPAC name of N-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]-2,2-dibromoacetamide (CID 87183706) is N-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]-2,2-dibromoacetamide.

What is the SMILES notation for N-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]-2,2-dibromoacetamide?

The canonical SMILES for N-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]-2,2-dibromoacetamide is O=C(NCc1ccc(C2=NOC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1Cl)C(Br)Br.

What is the InChIKey of N-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]-2,2-dibromoacetamide?

The InChIKey is OSEJCACUWVNRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Br2ClF9N2O2/c22-16(23)17(36)34-8-10-2-1-9(3-14(10)24)15-7-18(37-35-15,21(31,32)33)11-4-12(19(25,26)27)6-13(5-11)20(28,29)30/h1-6,16H,7-8H2,(H,34,36).

What are the key properties of N-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]-2,2-dibromoacetamide?

N-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]-2,2-dibromoacetamide has a molecular weight of 690.58 g/mol, XLogP of 7.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]-2,2-dibromoacetamide is sourced from PubChem (CID 87183706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).