2-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2,2-difluoroethyl)acetamide

C20H21BrClF2NO3 — CID 139426710

About 2-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2,2-difluoroethyl)acetamide

2-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2,2-difluoroethyl)acetamide (PubChem CID 139426710) has the molecular formula C20H21BrClF2NO3 and a molecular weight of 476.75 g/mol. Its IUPAC name is 2-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2,2-difluoroethyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2,2-difluoroethyl)acetamide
• PubChem CID: 139426710
• Molecular Formula: C20H21BrClF2NO3
• Molecular Weight: 476.75 g/mol
• Exact Mass: 475.04
• IUPAC Name: 2-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2,2-difluoroethyl)acetamide
• SMILES: CC(C)c1cc(Cc2c(Cl)cc(OCC(=O)NCC(F)F)cc2Br)ccc1O
• InChI: InChI=1S/C20H21BrClF2NO3/c1-11(2)14-5-12(3-4-18(14)26)6-15-16(21)7-13(8-17(15)22)28-10-20(27)25-9-19(23)24/h3-5,7-8,11,19,26H,6,9-10H2,1-2H3,(H,25,27)
• InChIKey: RXZWMBPKVFHNGH-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.75
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2,2-difluoroethyl)acetamide (CID 139426710) is 2-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2,2-difluoroethyl)acetamide.

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

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

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

The InChIKey is RXZWMBPKVFHNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrClF2NO3/c1-11(2)14-5-12(3-4-18(14)26)6-15-16(21)7-13(8-17(15)22)28-10-20(27)25-9-19(23)24/h3-5,7-8,11,19,26H,6,9-10H2,1-2H3,(H,25,27).

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

2-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2,2-difluoroethyl)acetamide has a molecular weight of 476.75 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2,2-difluoroethyl)acetamide is sourced from PubChem (CID 139426710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).