2-[2,4-difluoro-3-[2-[2-fluoro-5-(3-fluorophenyl)phenyl]ethylamino]phenoxy]acetic acid

C22H17F4NO3 — CID 89437098

About 2-[2,4-difluoro-3-[2-[2-fluoro-5-(3-fluorophenyl)phenyl]ethylamino]phenoxy]acetic acid

2-[2,4-difluoro-3-[2-[2-fluoro-5-(3-fluorophenyl)phenyl]ethylamino]phenoxy]acetic acid (PubChem CID 89437098) has the molecular formula C22H17F4NO3 and a molecular weight of 419.37 g/mol. Its IUPAC name is 2-[2,4-difluoro-3-[2-[2-fluoro-5-(3-fluorophenyl)phenyl]ethylamino]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2,4-difluoro-3-[2-[2-fluoro-5-(3-fluorophenyl)phenyl]ethylamino]phenoxy]acetic acid
• PubChem CID: 89437098
• Molecular Formula: C22H17F4NO3
• Molecular Weight: 419.37 g/mol
• Exact Mass: 419.11
• IUPAC Name: 2-[2,4-difluoro-3-[2-[2-fluoro-5-(3-fluorophenyl)phenyl]ethylamino]phenoxy]acetic acid
• SMILES: O=C(O)COc1ccc(F)c(NCCc2cc(-c3cccc(F)c3)ccc2F)c1F
• InChI: InChI=1S/C22H17F4NO3/c23-16-3-1-2-13(11-16)14-4-5-17(24)15(10-14)8-9-27-22-18(25)6-7-19(21(22)26)30-12-20(28)29/h1-7,10-11,27H,8-9,12H2,(H,28,29)
• InChIKey: DBJNXFRSAYLXCM-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.37
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-difluoro-3-[2-[2-fluoro-5-(3-fluorophenyl)phenyl]ethylamino]phenoxy]acetic acid?

The IUPAC name of 2-[2,4-difluoro-3-[2-[2-fluoro-5-(3-fluorophenyl)phenyl]ethylamino]phenoxy]acetic acid (CID 89437098) is 2-[2,4-difluoro-3-[2-[2-fluoro-5-(3-fluorophenyl)phenyl]ethylamino]phenoxy]acetic acid.

What is the SMILES notation for 2-[2,4-difluoro-3-[2-[2-fluoro-5-(3-fluorophenyl)phenyl]ethylamino]phenoxy]acetic acid?

The canonical SMILES for 2-[2,4-difluoro-3-[2-[2-fluoro-5-(3-fluorophenyl)phenyl]ethylamino]phenoxy]acetic acid is O=C(O)COc1ccc(F)c(NCCc2cc(-c3cccc(F)c3)ccc2F)c1F.

What is the InChIKey of 2-[2,4-difluoro-3-[2-[2-fluoro-5-(3-fluorophenyl)phenyl]ethylamino]phenoxy]acetic acid?

The InChIKey is DBJNXFRSAYLXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4NO3/c23-16-3-1-2-13(11-16)14-4-5-17(24)15(10-14)8-9-27-22-18(25)6-7-19(21(22)26)30-12-20(28)29/h1-7,10-11,27H,8-9,12H2,(H,28,29).

What are the key properties of 2-[2,4-difluoro-3-[2-[2-fluoro-5-(3-fluorophenyl)phenyl]ethylamino]phenoxy]acetic acid?

2-[2,4-difluoro-3-[2-[2-fluoro-5-(3-fluorophenyl)phenyl]ethylamino]phenoxy]acetic acid has a molecular weight of 419.37 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,4-difluoro-3-[2-[2-fluoro-5-(3-fluorophenyl)phenyl]ethylamino]phenoxy]acetic acid is sourced from PubChem (CID 89437098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).