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

C13H13F2NO2 — CID 59870782

IUPAC(2Z)-2-(4,4-difluoro-1-methyl-2,3-dihydro-1-benzazepin-5-ylidene)acetic acid
SMILESCN1CCC(F)(F)/C(=C\C(=O)O)c2ccccc21
InChIInChI=1S/C13H13F2NO2/c1-16-7-6-13(14,15)10(8-12(17)18)9-4-2-3-5-11(9)16/h2-5,8H,6-7H2,1H3,(H,17,18)/b10-8-
InChIKeyUSSNZHBCZXRQII-NTMALXAHSA-N
MW253.25 g/mol
LogP2.63
Rot. Bonds1

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

(2Z)-2-(4,4-difluoro-1-methyl-2,3-dihydro-1-benzazepin-5-ylidene)acetic acid (PubChem CID 59870782) has the molecular formula C13H13F2NO2 and a molecular weight of 253.25 g/mol. Its IUPAC name is (2Z)-2-(4,4-difluoro-1-methyl-2,3-dihydro-1-benzazepin-5-ylidene)acetic acid.

Molecular Properties

Compound Name(2Z)-2-(4,4-difluoro-1-methyl-2,3-dihydro-1-benzazepin-5-ylidene)acetic acid
PubChem CID59870782
Molecular FormulaC13H13F2NO2
Molecular Weight253.25 g/mol
Exact Mass253.09
IUPAC Name(2Z)-2-(4,4-difluoro-1-methyl-2,3-dihydro-1-benzazepin-5-ylidene)acetic acid
SMILESCN1CCC(F)(F)/C(=C\C(=O)O)c2ccccc21
InChIInChI=1S/C13H13F2NO2/c1-16-7-6-13(14,15)10(8-12(17)18)9-4-2-3-5-11(9)16/h2-5,8H,6-7H2,1H3,(H,17,18)/b10-8-
InChIKeyUSSNZHBCZXRQII-NTMALXAHSA-N
XLogP2.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 52.63
H-Bond Donors ≤ 51
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 (2Z)-2-(4,4-difluoro-1-methyl-2,3-dihydro-1-benzazepin-5-ylidene)acetic acid?
The IUPAC name of (2Z)-2-(4,4-difluoro-1-methyl-2,3-dihydro-1-benzazepin-5-ylidene)acetic acid (CID 59870782) is (2Z)-2-(4,4-difluoro-1-methyl-2,3-dihydro-1-benzazepin-5-ylidene)acetic acid.
What is the SMILES notation for (2Z)-2-(4,4-difluoro-1-methyl-2,3-dihydro-1-benzazepin-5-ylidene)acetic acid?
The canonical SMILES for (2Z)-2-(4,4-difluoro-1-methyl-2,3-dihydro-1-benzazepin-5-ylidene)acetic acid is CN1CCC(F)(F)/C(=C\C(=O)O)c2ccccc21.
What is the InChIKey of (2Z)-2-(4,4-difluoro-1-methyl-2,3-dihydro-1-benzazepin-5-ylidene)acetic acid?
The InChIKey is USSNZHBCZXRQII-NTMALXAHSA-N. The full InChI is InChI=1S/C13H13F2NO2/c1-16-7-6-13(14,15)10(8-12(17)18)9-4-2-3-5-11(9)16/h2-5,8H,6-7H2,1H3,(H,17,18)/b10-8-.
What are the key properties of (2Z)-2-(4,4-difluoro-1-methyl-2,3-dihydro-1-benzazepin-5-ylidene)acetic acid?
(2Z)-2-(4,4-difluoro-1-methyl-2,3-dihydro-1-benzazepin-5-ylidene)acetic acid has a molecular weight of 253.25 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(4,4-difluoro-1-methyl-2,3-dihydro-1-benzazepin-5-ylidene)acetic acid is sourced from PubChem (CID 59870782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).