Methyl (Z)-3-naphthalen-2-yl-4-[2-(trifluoromethyl)anilino]but-2-enoate

C₂₂H₁₈F₃NO₂ — CID 134850921

About Methyl (Z)-3-naphthalen-2-yl-4-[2-(trifluoromethyl)anilino]but-2-enoate

Methyl (Z)-3-naphthalen-2-yl-4-[2-(trifluoromethyl)anilino]but-2-enoate (PubChem CID 134850921) has the molecular formula C₂₂H₁₈F₃NO₂ and a molecular weight of 385.39 g/mol. Its IUPAC name is methyl (Z)-3-naphthalen-2-yl-4-[2-(trifluoromethyl)anilino]but-2-enoate.

Molecular Properties

• Compound Name: Methyl (Z)-3-naphthalen-2-yl-4-[2-(trifluoromethyl)anilino]but-2-enoate
• PubChem CID: 134850921
• Molecular Formula: C₂₂H₁₈F₃NO₂
• Molecular Weight: 385.39 g/mol
• Exact Mass: 385.13
• IUPAC Name: methyl (Z)-3-naphthalen-2-yl-4-[2-(trifluoromethyl)anilino]but-2-enoate
• SMILES: COC(=O)/C=C(\CNc1ccccc1C(F)(F)F)c1ccc2ccccc2c1
• InChI: InChI=1S/C22H18F3NO2/c1-28-21(27)13-18(17-11-10-15-6-2-3-7-16(15)12-17)14-26-20-9-5-4-8-19(20)22(23,24)25/h2-13,26H,14H2,1H3/b18-13+
• InChIKey: DCWYXSVIFMSNBR-QGOAFFKASA-N
• XLogP: 5.53
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	385.39
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl (Z)-3-naphthalen-2-yl-4-[2-(trifluoromethyl)anilino]but-2-enoate?

The IUPAC name of Methyl (Z)-3-naphthalen-2-yl-4-[2-(trifluoromethyl)anilino]but-2-enoate (CID 134850921) is methyl (Z)-3-naphthalen-2-yl-4-[2-(trifluoromethyl)anilino]but-2-enoate.

What is the SMILES notation for Methyl (Z)-3-naphthalen-2-yl-4-[2-(trifluoromethyl)anilino]but-2-enoate?

The canonical SMILES for Methyl (Z)-3-naphthalen-2-yl-4-[2-(trifluoromethyl)anilino]but-2-enoate is COC(=O)/C=C(\CNc1ccccc1C(F)(F)F)c1ccc2ccccc2c1.

What is the InChIKey of Methyl (Z)-3-naphthalen-2-yl-4-[2-(trifluoromethyl)anilino]but-2-enoate?

The InChIKey is DCWYXSVIFMSNBR-QGOAFFKASA-N. The full InChI is InChI=1S/C22H18F3NO2/c1-28-21(27)13-18(17-11-10-15-6-2-3-7-16(15)12-17)14-26-20-9-5-4-8-19(20)22(23,24)25/h2-13,26H,14H2,1H3/b18-13+.

What are the key properties of Methyl (Z)-3-naphthalen-2-yl-4-[2-(trifluoromethyl)anilino]but-2-enoate?

Methyl (Z)-3-naphthalen-2-yl-4-[2-(trifluoromethyl)anilino]but-2-enoate has a molecular weight of 385.39 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl (Z)-3-naphthalen-2-yl-4-[2-(trifluoromethyl)anilino]but-2-enoate is sourced from PubChem (CID 134850921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134850921 — identifiers, structure, computed properties (public domain)

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