2,2,2-trifluoro-1-(7-methanimidoyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone

C13H13F3N2O — CID 58277854

IUPAC2,2,2-trifluoro-1-(7-methanimidoyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
SMILES[H]/N=C/c1ccc2c(c1)CCN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C13H13F3N2O/c14-13(15,16)12(19)18-5-3-10-2-1-9(8-17)7-11(10)4-6-18/h1-2,7-8,17H,3-6H2/b17-8+
InChIKeyDJVCLTFJHKSHNI-CAOOACKPSA-N
MW270.25 g/mol
LogP2.17
Rot. Bonds1

About 2,2,2-trifluoro-1-(7-methanimidoyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone

2,2,2-trifluoro-1-(7-methanimidoyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone (PubChem CID 58277854) has the molecular formula C13H13F3N2O and a molecular weight of 270.25 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(7-methanimidoyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(7-methanimidoyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
PubChem CID58277854
Molecular FormulaC13H13F3N2O
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC Name2,2,2-trifluoro-1-(7-methanimidoyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
SMILES[H]/N=C/c1ccc2c(c1)CCN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C13H13F3N2O/c14-13(15,16)12(19)18-5-3-10-2-1-9(8-17)7-11(10)4-6-18/h1-2,7-8,17H,3-6H2/b17-8+
InChIKeyDJVCLTFJHKSHNI-CAOOACKPSA-N
XLogP2.17
TPSA44.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(7-methanimidoyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(7-methanimidoyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone (CID 58277854) is 2,2,2-trifluoro-1-(7-methanimidoyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(7-methanimidoyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(7-methanimidoyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone is [H]/N=C/c1ccc2c(c1)CCN(C(=O)C(F)(F)F)CC2.
What is the InChIKey of 2,2,2-trifluoro-1-(7-methanimidoyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
The InChIKey is DJVCLTFJHKSHNI-CAOOACKPSA-N. The full InChI is InChI=1S/C13H13F3N2O/c14-13(15,16)12(19)18-5-3-10-2-1-9(8-17)7-11(10)4-6-18/h1-2,7-8,17H,3-6H2/b17-8+.
What are the key properties of 2,2,2-trifluoro-1-(7-methanimidoyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
2,2,2-trifluoro-1-(7-methanimidoyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone has a molecular weight of 270.25 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(7-methanimidoyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone is sourced from PubChem (CID 58277854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).