N-(3,3-difluoro-2-hydroxypropyl)-5-methyl-2-nitrobenzamide

C₁₁H₁₂F₂N₂O₄ — CID 103769701

About N-(3,3-difluoro-2-hydroxypropyl)-5-methyl-2-nitrobenzamide

N-(3,3-difluoro-2-hydroxypropyl)-5-methyl-2-nitrobenzamide (PubChem CID 103769701) has the molecular formula C₁₁H₁₂F₂N₂O₄ and a molecular weight of 274.22 g/mol. Its IUPAC name is N-(3,3-difluoro-2-hydroxypropyl)-5-methyl-2-nitrobenzamide.

Molecular Properties

• Compound Name: N-(3,3-difluoro-2-hydroxypropyl)-5-methyl-2-nitrobenzamide
• PubChem CID: 103769701
• Molecular Formula: C₁₁H₁₂F₂N₂O₄
• Molecular Weight: 274.22 g/mol
• Exact Mass: 274.08
• IUPAC Name: N-(3,3-difluoro-2-hydroxypropyl)-5-methyl-2-nitrobenzamide
• SMILES: Cc1ccc([N+](=O)[O-])c(C(=O)NCC(O)C(F)F)c1
• InChI: InChI=1S/C11H12F2N2O4/c1-6-2-3-8(15(18)19)7(4-6)11(17)14-5-9(16)10(12)13/h2-4,9-10,16H,5H2,1H3,(H,14,17)
• InChIKey: VLICIQPYWLDXGG-UHFFFAOYSA-N
• XLogP: 1.26
• TPSA: 92.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	274.22
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 N-(3,3-difluoro-2-hydroxypropyl)-5-methyl-2-nitrobenzamide?

The IUPAC name of N-(3,3-difluoro-2-hydroxypropyl)-5-methyl-2-nitrobenzamide (CID 103769701) is N-(3,3-difluoro-2-hydroxypropyl)-5-methyl-2-nitrobenzamide.

What is the SMILES notation for N-(3,3-difluoro-2-hydroxypropyl)-5-methyl-2-nitrobenzamide?

The canonical SMILES for N-(3,3-difluoro-2-hydroxypropyl)-5-methyl-2-nitrobenzamide is Cc1ccc([N+](=O)[O-])c(C(=O)NCC(O)C(F)F)c1.

What is the InChIKey of N-(3,3-difluoro-2-hydroxypropyl)-5-methyl-2-nitrobenzamide?

The InChIKey is VLICIQPYWLDXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O4/c1-6-2-3-8(15(18)19)7(4-6)11(17)14-5-9(16)10(12)13/h2-4,9-10,16H,5H2,1H3,(H,14,17).

What are the key properties of N-(3,3-difluoro-2-hydroxypropyl)-5-methyl-2-nitrobenzamide?

N-(3,3-difluoro-2-hydroxypropyl)-5-methyl-2-nitrobenzamide has a molecular weight of 274.22 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,3-difluoro-2-hydroxypropyl)-5-methyl-2-nitrobenzamide is sourced from PubChem (CID 103769701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 103769701 — identifiers, structure, computed properties (public domain)

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