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

C12H11F2NO2 — CID 68689673

IUPAC2-(4,4-difluoro-2,3-dihydro-1H-1-benzazepin-5-ylidene)acetic acid
SMILESO=C(O)C=C1c2ccccc2NCCC1(F)F
InChIInChI=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)
InChIKeyAGRNYFDDRVHBPT-UHFFFAOYSA-N
MW239.22 g/mol
LogP2.61
Rot. Bonds1

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 Name2-(4,4-difluoro-2,3-dihydro-1H-1-benzazepin-5-ylidene)acetic acid
PubChem CID68689673
Molecular FormulaC12H11F2NO2
Molecular Weight239.22 g/mol
Exact Mass239.08
IUPAC Name2-(4,4-difluoro-2,3-dihydro-1H-1-benzazepin-5-ylidene)acetic acid
SMILESO=C(O)C=C1c2ccccc2NCCC1(F)F
InChIInChI=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)
InChIKeyAGRNYFDDRVHBPT-UHFFFAOYSA-N
XLogP2.61
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.22
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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).