2,2,2-trifluoro-1-(5-methylidene-2,4-dihydro-1H-3-benzazepin-3-yl)ethanone

C13H12F3NO — CID 42624631

IUPAC2,2,2-trifluoro-1-(5-methylidene-2,4-dihydro-1H-3-benzazepin-3-yl)ethanone
SMILESC=C1CN(C(=O)C(F)(F)F)CCc2ccccc21
InChIInChI=1S/C13H12F3NO/c1-9-8-17(12(18)13(14,15)16)7-6-10-4-2-3-5-11(9)10/h2-5H,1,6-8H2
InChIKeyJRZVKFGVPLKNNK-UHFFFAOYSA-N
MW255.24 g/mol
LogP2.65
Rot. Bonds

About 2,2,2-trifluoro-1-(5-methylidene-2,4-dihydro-1H-3-benzazepin-3-yl)ethanone

2,2,2-trifluoro-1-(5-methylidene-2,4-dihydro-1H-3-benzazepin-3-yl)ethanone (PubChem CID 42624631) has the molecular formula C13H12F3NO and a molecular weight of 255.24 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(5-methylidene-2,4-dihydro-1H-3-benzazepin-3-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(5-methylidene-2,4-dihydro-1H-3-benzazepin-3-yl)ethanone
PubChem CID42624631
Molecular FormulaC13H12F3NO
Molecular Weight255.24 g/mol
Exact Mass255.09
IUPAC Name2,2,2-trifluoro-1-(5-methylidene-2,4-dihydro-1H-3-benzazepin-3-yl)ethanone
SMILESC=C1CN(C(=O)C(F)(F)F)CCc2ccccc21
InChIInChI=1S/C13H12F3NO/c1-9-8-17(12(18)13(14,15)16)7-6-10-4-2-3-5-11(9)10/h2-5H,1,6-8H2
InChIKeyJRZVKFGVPLKNNK-UHFFFAOYSA-N
XLogP2.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(5-methylidene-2,4-dihydro-1H-3-benzazepin-3-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(5-methylidene-2,4-dihydro-1H-3-benzazepin-3-yl)ethanone (CID 42624631) is 2,2,2-trifluoro-1-(5-methylidene-2,4-dihydro-1H-3-benzazepin-3-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(5-methylidene-2,4-dihydro-1H-3-benzazepin-3-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(5-methylidene-2,4-dihydro-1H-3-benzazepin-3-yl)ethanone is C=C1CN(C(=O)C(F)(F)F)CCc2ccccc21.
What is the InChIKey of 2,2,2-trifluoro-1-(5-methylidene-2,4-dihydro-1H-3-benzazepin-3-yl)ethanone?
The InChIKey is JRZVKFGVPLKNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO/c1-9-8-17(12(18)13(14,15)16)7-6-10-4-2-3-5-11(9)10/h2-5H,1,6-8H2.
What are the key properties of 2,2,2-trifluoro-1-(5-methylidene-2,4-dihydro-1H-3-benzazepin-3-yl)ethanone?
2,2,2-trifluoro-1-(5-methylidene-2,4-dihydro-1H-3-benzazepin-3-yl)ethanone has a molecular weight of 255.24 g/mol, XLogP of 2.65, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(5-methylidene-2,4-dihydro-1H-3-benzazepin-3-yl)ethanone is sourced from PubChem (CID 42624631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).