methyl (2Z)-2-(4,4-difluoro-2,3-dihydro-1H-1-benzazepin-5-ylidene)acetate

C13H13F2NO2 — CID 11207506

IUPACmethyl (2Z)-2-(4,4-difluoro-2,3-dihydro-1H-1-benzazepin-5-ylidene)acetate
SMILESCOC(=O)/C=C1/c2ccccc2NCCC1(F)F
InChIInChI=1S/C13H13F2NO2/c1-18-12(17)8-10-9-4-2-3-5-11(9)16-7-6-13(10,14)15/h2-5,8,16H,6-7H2,1H3/b10-8-
InChIKeyHNTTUOZVNTUYCD-NTMALXAHSA-N
MW253.25 g/mol
LogP2.69
Rot. Bonds1

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

methyl (2Z)-2-(4,4-difluoro-2,3-dihydro-1H-1-benzazepin-5-ylidene)acetate (PubChem CID 11207506) has the molecular formula C13H13F2NO2 and a molecular weight of 253.25 g/mol. Its IUPAC name is methyl (2Z)-2-(4,4-difluoro-2,3-dihydro-1H-1-benzazepin-5-ylidene)acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-(4,4-difluoro-2,3-dihydro-1H-1-benzazepin-5-ylidene)acetate
PubChem CID11207506
Molecular FormulaC13H13F2NO2
Molecular Weight253.25 g/mol
Exact Mass253.09
IUPAC Namemethyl (2Z)-2-(4,4-difluoro-2,3-dihydro-1H-1-benzazepin-5-ylidene)acetate
SMILESCOC(=O)/C=C1/c2ccccc2NCCC1(F)F
InChIInChI=1S/C13H13F2NO2/c1-18-12(17)8-10-9-4-2-3-5-11(9)16-7-6-13(10,14)15/h2-5,8,16H,6-7H2,1H3/b10-8-
InChIKeyHNTTUOZVNTUYCD-NTMALXAHSA-N
XLogP2.69
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 methyl (2Z)-2-(4,4-difluoro-2,3-dihydro-1H-1-benzazepin-5-ylidene)acetate?
The IUPAC name of methyl (2Z)-2-(4,4-difluoro-2,3-dihydro-1H-1-benzazepin-5-ylidene)acetate (CID 11207506) is methyl (2Z)-2-(4,4-difluoro-2,3-dihydro-1H-1-benzazepin-5-ylidene)acetate.
What is the SMILES notation for methyl (2Z)-2-(4,4-difluoro-2,3-dihydro-1H-1-benzazepin-5-ylidene)acetate?
The canonical SMILES for methyl (2Z)-2-(4,4-difluoro-2,3-dihydro-1H-1-benzazepin-5-ylidene)acetate is COC(=O)/C=C1/c2ccccc2NCCC1(F)F.
What is the InChIKey of methyl (2Z)-2-(4,4-difluoro-2,3-dihydro-1H-1-benzazepin-5-ylidene)acetate?
The InChIKey is HNTTUOZVNTUYCD-NTMALXAHSA-N. The full InChI is InChI=1S/C13H13F2NO2/c1-18-12(17)8-10-9-4-2-3-5-11(9)16-7-6-13(10,14)15/h2-5,8,16H,6-7H2,1H3/b10-8-.
What are the key properties of methyl (2Z)-2-(4,4-difluoro-2,3-dihydro-1H-1-benzazepin-5-ylidene)acetate?
methyl (2Z)-2-(4,4-difluoro-2,3-dihydro-1H-1-benzazepin-5-ylidene)acetate has a molecular weight of 253.25 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-(4,4-difluoro-2,3-dihydro-1H-1-benzazepin-5-ylidene)acetate is sourced from PubChem (CID 11207506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).