2,5-Difluorobenzoic acid, propyl ester

C₁₀H₁₀F₂O₂ — CID 43416946

About 2,5-Difluorobenzoic acid, propyl ester

2,5-Difluorobenzoic acid, propyl ester (PubChem CID 43416946) has the molecular formula C₁₀H₁₀F₂O₂ and a molecular weight of 200.18 g/mol. Its IUPAC name is propyl 2,5-difluorobenzoate.

Molecular Properties

• Compound Name: 2,5-Difluorobenzoic acid, propyl ester
• PubChem CID: 43416946
• Molecular Formula: C₁₀H₁₀F₂O₂
• Molecular Weight: 200.18 g/mol
• Exact Mass: 200.06
• IUPAC Name: propyl 2,5-difluorobenzoate
• SMILES: CCCOC(=O)c1cc(F)ccc1F
• InChI: InChI=1S/C10H10F2O2/c1-2-5-14-10(13)8-6-7(11)3-4-9(8)12/h3-4,6H,2,5H2,1H3
• InChIKey: HUYIYCPUGLMWHU-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	200.18
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2,5-Difluorobenzoic acid, propyl ester?

The IUPAC name of 2,5-Difluorobenzoic acid, propyl ester (CID 43416946) is propyl 2,5-difluorobenzoate.

What is the SMILES notation for 2,5-Difluorobenzoic acid, propyl ester?

The canonical SMILES for 2,5-Difluorobenzoic acid, propyl ester is CCCOC(=O)c1cc(F)ccc1F.

What is the InChIKey of 2,5-Difluorobenzoic acid, propyl ester?

The InChIKey is HUYIYCPUGLMWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2O2/c1-2-5-14-10(13)8-6-7(11)3-4-9(8)12/h3-4,6H,2,5H2,1H3.

What are the key properties of 2,5-Difluorobenzoic acid, propyl ester?

2,5-Difluorobenzoic acid, propyl ester has a molecular weight of 200.18 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-Difluorobenzoic acid, propyl ester is sourced from PubChem (CID 43416946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 43416946 — identifiers, structure, computed properties (public domain)

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