methyl (2Z)-2-(4,4,7-trifluoro-2,3-dihydro-1H-1-benzazepin-5-ylidene)acetate

C13H12F3NO2 — CID 118081062

IUPACmethyl (2Z)-2-(4,4,7-trifluoro-2,3-dihydro-1H-1-benzazepin-5-ylidene)acetate
SMILESCOC(=O)/C=C1/c2cc(F)ccc2NCCC1(F)F
InChIInChI=1S/C13H12F3NO2/c1-19-12(18)7-10-9-6-8(14)2-3-11(9)17-5-4-13(10,15)16/h2-3,6-7,17H,4-5H2,1H3/b10-7-
InChIKeyANGWKMMYAUDKME-YFHOEESVSA-N
MW271.24 g/mol
LogP2.83
Rot. Bonds1

About methyl (2Z)-2-(4,4,7-trifluoro-2,3-dihydro-1H-1-benzazepin-5-ylidene)acetate

methyl (2Z)-2-(4,4,7-trifluoro-2,3-dihydro-1H-1-benzazepin-5-ylidene)acetate (PubChem CID 118081062) has the molecular formula C13H12F3NO2 and a molecular weight of 271.24 g/mol. Its IUPAC name is methyl (2Z)-2-(4,4,7-trifluoro-2,3-dihydro-1H-1-benzazepin-5-ylidene)acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-(4,4,7-trifluoro-2,3-dihydro-1H-1-benzazepin-5-ylidene)acetate
PubChem CID118081062
Molecular FormulaC13H12F3NO2
Molecular Weight271.24 g/mol
Exact Mass271.08
IUPAC Namemethyl (2Z)-2-(4,4,7-trifluoro-2,3-dihydro-1H-1-benzazepin-5-ylidene)acetate
SMILESCOC(=O)/C=C1/c2cc(F)ccc2NCCC1(F)F
InChIInChI=1S/C13H12F3NO2/c1-19-12(18)7-10-9-6-8(14)2-3-11(9)17-5-4-13(10,15)16/h2-3,6-7,17H,4-5H2,1H3/b10-7-
InChIKeyANGWKMMYAUDKME-YFHOEESVSA-N
XLogP2.83
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.83
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-(4,4,7-trifluoro-2,3-dihydro-1H-1-benzazepin-5-ylidene)acetate?
The IUPAC name of methyl (2Z)-2-(4,4,7-trifluoro-2,3-dihydro-1H-1-benzazepin-5-ylidene)acetate (CID 118081062) is methyl (2Z)-2-(4,4,7-trifluoro-2,3-dihydro-1H-1-benzazepin-5-ylidene)acetate.
What is the SMILES notation for methyl (2Z)-2-(4,4,7-trifluoro-2,3-dihydro-1H-1-benzazepin-5-ylidene)acetate?
The canonical SMILES for methyl (2Z)-2-(4,4,7-trifluoro-2,3-dihydro-1H-1-benzazepin-5-ylidene)acetate is COC(=O)/C=C1/c2cc(F)ccc2NCCC1(F)F.
What is the InChIKey of methyl (2Z)-2-(4,4,7-trifluoro-2,3-dihydro-1H-1-benzazepin-5-ylidene)acetate?
The InChIKey is ANGWKMMYAUDKME-YFHOEESVSA-N. The full InChI is InChI=1S/C13H12F3NO2/c1-19-12(18)7-10-9-6-8(14)2-3-11(9)17-5-4-13(10,15)16/h2-3,6-7,17H,4-5H2,1H3/b10-7-.
What are the key properties of methyl (2Z)-2-(4,4,7-trifluoro-2,3-dihydro-1H-1-benzazepin-5-ylidene)acetate?
methyl (2Z)-2-(4,4,7-trifluoro-2,3-dihydro-1H-1-benzazepin-5-ylidene)acetate has a molecular weight of 271.24 g/mol, XLogP of 2.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-(4,4,7-trifluoro-2,3-dihydro-1H-1-benzazepin-5-ylidene)acetate is sourced from PubChem (CID 118081062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).