3,4-difluoro-2-[2-fluoro-4-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propyl]anilino]-N-(2-hydroxyethoxy)benzamide

C19H12F12N2O3 — CID 23504097

About 3,4-difluoro-2-[2-fluoro-4-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propyl]anilino]-N-(2-hydroxyethoxy)benzamide

3,4-difluoro-2-[2-fluoro-4-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propyl]anilino]-N-(2-hydroxyethoxy)benzamide (PubChem CID 23504097) has the molecular formula C19H12F12N2O3 and a molecular weight of 544.29 g/mol. Its IUPAC name is 3,4-difluoro-2-[2-fluoro-4-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propyl]anilino]-N-(2-hydroxyethoxy)benzamide.

Molecular Properties

• Compound Name: 3,4-difluoro-2-[2-fluoro-4-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propyl]anilino]-N-(2-hydroxyethoxy)benzamide
• PubChem CID: 23504097
• Molecular Formula: C19H12F12N2O3
• Molecular Weight: 544.29 g/mol
• Exact Mass: 544.07
• IUPAC Name: 3,4-difluoro-2-[2-fluoro-4-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propyl]anilino]-N-(2-hydroxyethoxy)benzamide
• SMILES: O=C(NOCCO)c1ccc(F)c(F)c1Nc1ccc(C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)cc1F
• InChI: InChI=1S/C19H12F12N2O3/c20-10-3-2-9(15(35)33-36-6-5-34)14(13(10)22)32-12-4-1-8(7-11(12)21)16(23,24)17(25,18(26,27)28)19(29,30)31/h1-4,7,32,34H,5-6H2,(H,33,35)
• InChIKey: TZANEGMKEGOWJQ-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 70.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.29
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-2-[2-fluoro-4-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propyl]anilino]-N-(2-hydroxyethoxy)benzamide?

The IUPAC name of 3,4-difluoro-2-[2-fluoro-4-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propyl]anilino]-N-(2-hydroxyethoxy)benzamide (CID 23504097) is 3,4-difluoro-2-[2-fluoro-4-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propyl]anilino]-N-(2-hydroxyethoxy)benzamide.

What is the SMILES notation for 3,4-difluoro-2-[2-fluoro-4-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propyl]anilino]-N-(2-hydroxyethoxy)benzamide?

The canonical SMILES for 3,4-difluoro-2-[2-fluoro-4-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propyl]anilino]-N-(2-hydroxyethoxy)benzamide is O=C(NOCCO)c1ccc(F)c(F)c1Nc1ccc(C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)cc1F.

What is the InChIKey of 3,4-difluoro-2-[2-fluoro-4-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propyl]anilino]-N-(2-hydroxyethoxy)benzamide?

The InChIKey is TZANEGMKEGOWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F12N2O3/c20-10-3-2-9(15(35)33-36-6-5-34)14(13(10)22)32-12-4-1-8(7-11(12)21)16(23,24)17(25,18(26,27)28)19(29,30)31/h1-4,7,32,34H,5-6H2,(H,33,35).

What are the key properties of 3,4-difluoro-2-[2-fluoro-4-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propyl]anilino]-N-(2-hydroxyethoxy)benzamide?

3,4-difluoro-2-[2-fluoro-4-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propyl]anilino]-N-(2-hydroxyethoxy)benzamide has a molecular weight of 544.29 g/mol, XLogP of 5.43, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-difluoro-2-[2-fluoro-4-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propyl]anilino]-N-(2-hydroxyethoxy)benzamide is sourced from PubChem (CID 23504097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).