2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2,2,2-trifluoroethyl)acetamide

C20H20Br2F3NO3 — CID 139426701

About 2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2,2,2-trifluoroethyl)acetamide

2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 139426701) has the molecular formula C20H20Br2F3NO3 and a molecular weight of 539.19 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

• Compound Name: 2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2,2,2-trifluoroethyl)acetamide
• PubChem CID: 139426701
• Molecular Formula: C20H20Br2F3NO3
• Molecular Weight: 539.19 g/mol
• Exact Mass: 536.98
• IUPAC Name: 2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2,2,2-trifluoroethyl)acetamide
• SMILES: CC(C)c1cc(Cc2c(Br)cc(OCC(=O)NCC(F)(F)F)cc2Br)ccc1O
• InChI: InChI=1S/C20H20Br2F3NO3/c1-11(2)14-5-12(3-4-18(14)27)6-15-16(21)7-13(8-17(15)22)29-9-19(28)26-10-20(23,24)25/h3-5,7-8,11,27H,6,9-10H2,1-2H3,(H,26,28)
• InChIKey: GTWYMXIAUOMHME-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.19
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2,2,2-trifluoroethyl)acetamide?

The IUPAC name of 2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2,2,2-trifluoroethyl)acetamide (CID 139426701) is 2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2,2,2-trifluoroethyl)acetamide.

What is the SMILES notation for 2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2,2,2-trifluoroethyl)acetamide?

The canonical SMILES for 2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2,2,2-trifluoroethyl)acetamide is CC(C)c1cc(Cc2c(Br)cc(OCC(=O)NCC(F)(F)F)cc2Br)ccc1O.

What is the InChIKey of 2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2,2,2-trifluoroethyl)acetamide?

The InChIKey is GTWYMXIAUOMHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Br2F3NO3/c1-11(2)14-5-12(3-4-18(14)27)6-15-16(21)7-13(8-17(15)22)29-9-19(28)26-10-20(23,24)25/h3-5,7-8,11,27H,6,9-10H2,1-2H3,(H,26,28).

What are the key properties of 2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2,2,2-trifluoroethyl)acetamide?

2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 539.19 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 139426701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).