2-(4,4-difluoro-2,3-dihydro-1H-1-benzazepin-5-ylidene)acetic acid

C₁₂H₁₁F₂NO₂ — CID 68689673

About 2-(4,4-difluoro-2,3-dihydro-1H-1-benzazepin-5-ylidene)acetic acid

2-(4,4-difluoro-2,3-dihydro-1H-1-benzazepin-5-ylidene)acetic acid (PubChem CID 68689673) has the molecular formula C₁₂H₁₁F₂NO₂ and a molecular weight of 239.22 g/mol. Its IUPAC name is 2-(4,4-difluoro-2,3-dihydro-1H-1-benzazepin-5-ylidene)acetic acid.

Molecular Properties

• Compound Name: 2-(4,4-difluoro-2,3-dihydro-1H-1-benzazepin-5-ylidene)acetic acid
• PubChem CID: 68689673
• Molecular Formula: C₁₂H₁₁F₂NO₂
• Molecular Weight: 239.22 g/mol
• Exact Mass: 239.08
• IUPAC Name: 2-(4,4-difluoro-2,3-dihydro-1H-1-benzazepin-5-ylidene)acetic acid
• SMILES: O=C(O)C=C1c2ccccc2NCCC1(F)F
• InChI: InChI=1S/C12H11F2NO2/c13-12(14)5-6-15-10-4-2-1-3-8(10)9(12)7-11(16)17/h1-4,7,15H,5-6H2,(H,16,17)
• InChIKey: AGRNYFDDRVHBPT-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 49.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	239.22
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoro-2,3-dihydro-1H-1-benzazepin-5-ylidene)acetic acid?

The IUPAC name of 2-(4,4-difluoro-2,3-dihydro-1H-1-benzazepin-5-ylidene)acetic acid (CID 68689673) is 2-(4,4-difluoro-2,3-dihydro-1H-1-benzazepin-5-ylidene)acetic acid.

What is the SMILES notation for 2-(4,4-difluoro-2,3-dihydro-1H-1-benzazepin-5-ylidene)acetic acid?

The canonical SMILES for 2-(4,4-difluoro-2,3-dihydro-1H-1-benzazepin-5-ylidene)acetic acid is O=C(O)C=C1c2ccccc2NCCC1(F)F.

What is the InChIKey of 2-(4,4-difluoro-2,3-dihydro-1H-1-benzazepin-5-ylidene)acetic acid?

The InChIKey is AGRNYFDDRVHBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO2/c13-12(14)5-6-15-10-4-2-1-3-8(10)9(12)7-11(16)17/h1-4,7,15H,5-6H2,(H,16,17).

What are the key properties of 2-(4,4-difluoro-2,3-dihydro-1H-1-benzazepin-5-ylidene)acetic acid?

2-(4,4-difluoro-2,3-dihydro-1H-1-benzazepin-5-ylidene)acetic acid has a molecular weight of 239.22 g/mol, XLogP of 2.61, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4,4-difluoro-2,3-dihydro-1H-1-benzazepin-5-ylidene)acetic acid is sourced from PubChem (CID 68689673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 68689673 — identifiers, structure, computed properties (public domain)

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