(2-chloro-5-fluorophenyl)methyl 2-amino-5-chlorobenzoate

C₁₄H₁₀Cl₂FNO₂ — CID 102619590

About (2-chloro-5-fluorophenyl)methyl 2-amino-5-chlorobenzoate

(2-chloro-5-fluorophenyl)methyl 2-amino-5-chlorobenzoate (PubChem CID 102619590) has the molecular formula C₁₄H₁₀Cl₂FNO₂ and a molecular weight of 314.14 g/mol. Its IUPAC name is (2-chloro-5-fluorophenyl)methyl 2-amino-5-chlorobenzoate.

Molecular Properties

• Compound Name: (2-chloro-5-fluorophenyl)methyl 2-amino-5-chlorobenzoate
• PubChem CID: 102619590
• Molecular Formula: C₁₄H₁₀Cl₂FNO₂
• Molecular Weight: 314.14 g/mol
• Exact Mass: 313.01
• IUPAC Name: (2-chloro-5-fluorophenyl)methyl 2-amino-5-chlorobenzoate
• SMILES: Nc1ccc(Cl)cc1C(=O)OCc1cc(F)ccc1Cl
• InChI: InChI=1S/C14H10Cl2FNO2/c15-9-1-4-13(18)11(6-9)14(19)20-7-8-5-10(17)2-3-12(8)16/h1-6H,7,18H2
• InChIKey: MWLYPPATUYFLCR-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 52.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	314.14
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-fluorophenyl)methyl 2-amino-5-chlorobenzoate?

The IUPAC name of (2-chloro-5-fluorophenyl)methyl 2-amino-5-chlorobenzoate (CID 102619590) is (2-chloro-5-fluorophenyl)methyl 2-amino-5-chlorobenzoate.

What is the SMILES notation for (2-chloro-5-fluorophenyl)methyl 2-amino-5-chlorobenzoate?

The canonical SMILES for (2-chloro-5-fluorophenyl)methyl 2-amino-5-chlorobenzoate is Nc1ccc(Cl)cc1C(=O)OCc1cc(F)ccc1Cl.

What is the InChIKey of (2-chloro-5-fluorophenyl)methyl 2-amino-5-chlorobenzoate?

The InChIKey is MWLYPPATUYFLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2FNO2/c15-9-1-4-13(18)11(6-9)14(19)20-7-8-5-10(17)2-3-12(8)16/h1-6H,7,18H2.

What are the key properties of (2-chloro-5-fluorophenyl)methyl 2-amino-5-chlorobenzoate?

(2-chloro-5-fluorophenyl)methyl 2-amino-5-chlorobenzoate has a molecular weight of 314.14 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chloro-5-fluorophenyl)methyl 2-amino-5-chlorobenzoate is sourced from PubChem (CID 102619590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 102619590 — identifiers, structure, computed properties (public domain)

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