(3-cyano-2-fluorophenyl)methyl 4-amino-2-methylbenzoate

C₁₆H₁₃FN₂O₂ — CID 103913190

About (3-cyano-2-fluorophenyl)methyl 4-amino-2-methylbenzoate

(3-cyano-2-fluorophenyl)methyl 4-amino-2-methylbenzoate (PubChem CID 103913190) has the molecular formula C₁₆H₁₃FN₂O₂ and a molecular weight of 284.29 g/mol. Its IUPAC name is (3-cyano-2-fluorophenyl)methyl 4-amino-2-methylbenzoate.

Molecular Properties

• Compound Name: (3-cyano-2-fluorophenyl)methyl 4-amino-2-methylbenzoate
• PubChem CID: 103913190
• Molecular Formula: C₁₆H₁₃FN₂O₂
• Molecular Weight: 284.29 g/mol
• Exact Mass: 284.10
• IUPAC Name: (3-cyano-2-fluorophenyl)methyl 4-amino-2-methylbenzoate
• SMILES: Cc1cc(N)ccc1C(=O)OCc1cccc(C#N)c1F
• InChI: InChI=1S/C16H13FN2O2/c1-10-7-13(19)5-6-14(10)16(20)21-9-12-4-2-3-11(8-18)15(12)17/h2-7H,9,19H2,1H3
• InChIKey: BCZQKIYBNQJZID-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 76.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	284.29
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-cyano-2-fluorophenyl)methyl 4-amino-2-methylbenzoate?

The IUPAC name of (3-cyano-2-fluorophenyl)methyl 4-amino-2-methylbenzoate (CID 103913190) is (3-cyano-2-fluorophenyl)methyl 4-amino-2-methylbenzoate.

What is the SMILES notation for (3-cyano-2-fluorophenyl)methyl 4-amino-2-methylbenzoate?

The canonical SMILES for (3-cyano-2-fluorophenyl)methyl 4-amino-2-methylbenzoate is Cc1cc(N)ccc1C(=O)OCc1cccc(C#N)c1F.

What is the InChIKey of (3-cyano-2-fluorophenyl)methyl 4-amino-2-methylbenzoate?

The InChIKey is BCZQKIYBNQJZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2/c1-10-7-13(19)5-6-14(10)16(20)21-9-12-4-2-3-11(8-18)15(12)17/h2-7H,9,19H2,1H3.

What are the key properties of (3-cyano-2-fluorophenyl)methyl 4-amino-2-methylbenzoate?

(3-cyano-2-fluorophenyl)methyl 4-amino-2-methylbenzoate has a molecular weight of 284.29 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3-cyano-2-fluorophenyl)methyl 4-amino-2-methylbenzoate is sourced from PubChem (CID 103913190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 103913190 — identifiers, structure, computed properties (public domain)

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