2-(hydroxymethyl)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[3-(pentafluoro-λ6-sulfanyl)phenoxy]propanamide

C18H16F8N2O5S — CID 145082836

About 2-(hydroxymethyl)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[3-(pentafluoro-λ6-sulfanyl)phenoxy]propanamide

2-(hydroxymethyl)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[3-(pentafluoro-λ6-sulfanyl)phenoxy]propanamide (PubChem CID 145082836) has the molecular formula C18H16F8N2O5S and a molecular weight of 524.39 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[3-(pentafluoro-λ6-sulfanyl)phenoxy]propanamide.

Molecular Properties

• Compound Name: 2-(hydroxymethyl)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[3-(pentafluoro-λ6-sulfanyl)phenoxy]propanamide
• PubChem CID: 145082836
• Molecular Formula: C18H16F8N2O5S
• Molecular Weight: 524.39 g/mol
• Exact Mass: 524.07
• IUPAC Name: 2-(hydroxymethyl)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[3-(pentafluoro-λ6-sulfanyl)phenoxy]propanamide
• SMILES: CC(CO)(COc1cccc(S(F)(F)(F)(F)F)c1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
• InChI: InChI=1S/C18H16F8N2O5S/c1-17(9-29,10-33-12-3-2-4-13(8-12)34(22,23,24,25)26)16(30)27-11-5-6-15(28(31)32)14(7-11)18(19,20)21/h2-8,29H,9-10H2,1H3,(H,27,30)
• InChIKey: QQZJPOGAYKLRCK-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 101.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.39
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[3-(pentafluoro-λ6-sulfanyl)phenoxy]propanamide?

The IUPAC name of 2-(hydroxymethyl)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[3-(pentafluoro-λ6-sulfanyl)phenoxy]propanamide (CID 145082836) is 2-(hydroxymethyl)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[3-(pentafluoro-λ6-sulfanyl)phenoxy]propanamide.

What is the SMILES notation for 2-(hydroxymethyl)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[3-(pentafluoro-λ6-sulfanyl)phenoxy]propanamide?

The canonical SMILES for 2-(hydroxymethyl)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[3-(pentafluoro-λ6-sulfanyl)phenoxy]propanamide is CC(CO)(COc1cccc(S(F)(F)(F)(F)F)c1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.

What is the InChIKey of 2-(hydroxymethyl)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[3-(pentafluoro-λ6-sulfanyl)phenoxy]propanamide?

The InChIKey is QQZJPOGAYKLRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F8N2O5S/c1-17(9-29,10-33-12-3-2-4-13(8-12)34(22,23,24,25)26)16(30)27-11-5-6-15(28(31)32)14(7-11)18(19,20)21/h2-8,29H,9-10H2,1H3,(H,27,30).

What are the key properties of 2-(hydroxymethyl)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[3-(pentafluoro-λ6-sulfanyl)phenoxy]propanamide?

2-(hydroxymethyl)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[3-(pentafluoro-λ6-sulfanyl)phenoxy]propanamide has a molecular weight of 524.39 g/mol, XLogP of 6.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(hydroxymethyl)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[3-(pentafluoro-λ6-sulfanyl)phenoxy]propanamide is sourced from PubChem (CID 145082836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).