6-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]-N-(3-cyano-4-fluorophenyl)-2-fluoro-3-(trifluoromethyl)benzamide

C22H8ClF9N2O2 — CID 169097122

About 6-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]-N-(3-cyano-4-fluorophenyl)-2-fluoro-3-(trifluoromethyl)benzamide

6-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]-N-(3-cyano-4-fluorophenyl)-2-fluoro-3-(trifluoromethyl)benzamide (PubChem CID 169097122) has the molecular formula C22H8ClF9N2O2 and a molecular weight of 538.75 g/mol. Its IUPAC name is 6-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]-N-(3-cyano-4-fluorophenyl)-2-fluoro-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 6-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]-N-(3-cyano-4-fluorophenyl)-2-fluoro-3-(trifluoromethyl)benzamide
• PubChem CID: 169097122
• Molecular Formula: C22H8ClF9N2O2
• Molecular Weight: 538.75 g/mol
• Exact Mass: 538.01
• IUPAC Name: 6-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]-N-(3-cyano-4-fluorophenyl)-2-fluoro-3-(trifluoromethyl)benzamide
• SMILES: N#Cc1cc(NC(=O)c2c(Oc3cc(C(F)(F)F)cc(Cl)c3F)ccc(C(F)(F)F)c2F)ccc1F
• InChI: InChI=1S/C22H8ClF9N2O2/c23-13-6-10(21(27,28)29)7-16(19(13)26)36-15-4-2-12(22(30,31)32)18(25)17(15)20(35)34-11-1-3-14(24)9(5-11)8-33/h1-7H,(H,34,35)
• InChIKey: YOOMHJOABSOQNA-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 62.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.75
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 6-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]-N-(3-cyano-4-fluorophenyl)-2-fluoro-3-(trifluoromethyl)benzamide?

The IUPAC name of 6-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]-N-(3-cyano-4-fluorophenyl)-2-fluoro-3-(trifluoromethyl)benzamide (CID 169097122) is 6-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]-N-(3-cyano-4-fluorophenyl)-2-fluoro-3-(trifluoromethyl)benzamide.

What is the SMILES notation for 6-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]-N-(3-cyano-4-fluorophenyl)-2-fluoro-3-(trifluoromethyl)benzamide?

The canonical SMILES for 6-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]-N-(3-cyano-4-fluorophenyl)-2-fluoro-3-(trifluoromethyl)benzamide is N#Cc1cc(NC(=O)c2c(Oc3cc(C(F)(F)F)cc(Cl)c3F)ccc(C(F)(F)F)c2F)ccc1F.

What is the InChIKey of 6-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]-N-(3-cyano-4-fluorophenyl)-2-fluoro-3-(trifluoromethyl)benzamide?

The InChIKey is YOOMHJOABSOQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H8ClF9N2O2/c23-13-6-10(21(27,28)29)7-16(19(13)26)36-15-4-2-12(22(30,31)32)18(25)17(15)20(35)34-11-1-3-14(24)9(5-11)8-33/h1-7H,(H,34,35).

What are the key properties of 6-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]-N-(3-cyano-4-fluorophenyl)-2-fluoro-3-(trifluoromethyl)benzamide?

6-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]-N-(3-cyano-4-fluorophenyl)-2-fluoro-3-(trifluoromethyl)benzamide has a molecular weight of 538.75 g/mol, XLogP of 7.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]-N-(3-cyano-4-fluorophenyl)-2-fluoro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 169097122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).