2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-2-benzazepin-5-one

C12H10F3NO2 — CID 89406027

IUPAC2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-2-benzazepin-5-one
SMILESO=C1CCN(C(=O)C(F)(F)F)Cc2ccccc21
InChIInChI=1S/C12H10F3NO2/c13-12(14,15)11(18)16-6-5-10(17)9-4-2-1-3-8(9)7-16/h1-4H,5-7H2
InChIKeyABDLUMQTSCWUQF-UHFFFAOYSA-N
MW257.21 g/mol
LogP2.16
Rot. Bonds

About 2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-2-benzazepin-5-one

2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-2-benzazepin-5-one (PubChem CID 89406027) has the molecular formula C12H10F3NO2 and a molecular weight of 257.21 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-2-benzazepin-5-one.

Molecular Properties

Compound Name2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-2-benzazepin-5-one
PubChem CID89406027
Molecular FormulaC12H10F3NO2
Molecular Weight257.21 g/mol
Exact Mass257.07
IUPAC Name2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-2-benzazepin-5-one
SMILESO=C1CCN(C(=O)C(F)(F)F)Cc2ccccc21
InChIInChI=1S/C12H10F3NO2/c13-12(14,15)11(18)16-6-5-10(17)9-4-2-1-3-8(9)7-16/h1-4H,5-7H2
InChIKeyABDLUMQTSCWUQF-UHFFFAOYSA-N
XLogP2.16
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-2-benzazepin-5-one?
The IUPAC name of 2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-2-benzazepin-5-one (CID 89406027) is 2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-2-benzazepin-5-one.
What is the SMILES notation for 2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-2-benzazepin-5-one?
The canonical SMILES for 2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-2-benzazepin-5-one is O=C1CCN(C(=O)C(F)(F)F)Cc2ccccc21.
What is the InChIKey of 2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-2-benzazepin-5-one?
The InChIKey is ABDLUMQTSCWUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO2/c13-12(14,15)11(18)16-6-5-10(17)9-4-2-1-3-8(9)7-16/h1-4H,5-7H2.
What are the key properties of 2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-2-benzazepin-5-one?
2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-2-benzazepin-5-one has a molecular weight of 257.21 g/mol, XLogP of 2.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-2-benzazepin-5-one is sourced from PubChem (CID 89406027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).