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

C20H22Br2FNO3 — CID 139426700

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

2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-fluoroethyl)acetamide (PubChem CID 139426700) has the molecular formula C20H22Br2FNO3 and a molecular weight of 503.21 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-fluoroethyl)acetamide.

Molecular Properties

• Compound Name: 2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-fluoroethyl)acetamide
• PubChem CID: 139426700
• Molecular Formula: C20H22Br2FNO3
• Molecular Weight: 503.21 g/mol
• Exact Mass: 501.00
• IUPAC Name: 2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-fluoroethyl)acetamide
• SMILES: CC(C)c1cc(Cc2c(Br)cc(OCC(=O)NCCF)cc2Br)ccc1O
• InChI: InChI=1S/C20H22Br2FNO3/c1-12(2)15-7-13(3-4-19(15)25)8-16-17(21)9-14(10-18(16)22)27-11-20(26)24-6-5-23/h3-4,7,9-10,12,25H,5-6,8,11H2,1-2H3,(H,24,26)
• InChIKey: YFMAMMKAAALKRT-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.21
LogP ≤ 5	5.10
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-fluoroethyl)acetamide?

The IUPAC name of 2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-fluoroethyl)acetamide (CID 139426700) is 2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-fluoroethyl)acetamide.

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

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

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

The InChIKey is YFMAMMKAAALKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Br2FNO3/c1-12(2)15-7-13(3-4-19(15)25)8-16-17(21)9-14(10-18(16)22)27-11-20(26)24-6-5-23/h3-4,7,9-10,12,25H,5-6,8,11H2,1-2H3,(H,24,26).

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

2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-fluoroethyl)acetamide has a molecular weight of 503.21 g/mol, XLogP of 5.10, 8 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-fluoroethyl)acetamide is sourced from PubChem (CID 139426700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).