2,2,2-trifluoro-1-[7-[(E)-hydroxyiminomethyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone

C13H13F3N2O2 — CID 87725352

IUPAC2,2,2-trifluoro-1-[7-[(E)-hydroxyiminomethyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
SMILESO=C(N1CCc2ccc(/C=N/O)cc2CC1)C(F)(F)F
InChIInChI=1S/C13H13F3N2O2/c14-13(15,16)12(19)18-5-3-10-2-1-9(8-17-20)7-11(10)4-6-18/h1-2,7-8,20H,3-6H2/b17-8+
InChIKeyJXSASCPJQOKHMD-CAOOACKPSA-N
MW286.25 g/mol
LogP1.98
Rot. Bonds1

About 2,2,2-trifluoro-1-[7-[(E)-hydroxyiminomethyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone

2,2,2-trifluoro-1-[7-[(E)-hydroxyiminomethyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone (PubChem CID 87725352) has the molecular formula C13H13F3N2O2 and a molecular weight of 286.25 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[7-[(E)-hydroxyiminomethyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[7-[(E)-hydroxyiminomethyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
PubChem CID87725352
Molecular FormulaC13H13F3N2O2
Molecular Weight286.25 g/mol
Exact Mass286.09
IUPAC Name2,2,2-trifluoro-1-[7-[(E)-hydroxyiminomethyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
SMILESO=C(N1CCc2ccc(/C=N/O)cc2CC1)C(F)(F)F
InChIInChI=1S/C13H13F3N2O2/c14-13(15,16)12(19)18-5-3-10-2-1-9(8-17-20)7-11(10)4-6-18/h1-2,7-8,20H,3-6H2/b17-8+
InChIKeyJXSASCPJQOKHMD-CAOOACKPSA-N
XLogP1.98
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[7-[(E)-hydroxyiminomethyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[7-[(E)-hydroxyiminomethyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone (CID 87725352) is 2,2,2-trifluoro-1-[7-[(E)-hydroxyiminomethyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[7-[(E)-hydroxyiminomethyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[7-[(E)-hydroxyiminomethyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone is O=C(N1CCc2ccc(/C=N/O)cc2CC1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[7-[(E)-hydroxyiminomethyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone?
The InChIKey is JXSASCPJQOKHMD-CAOOACKPSA-N. The full InChI is InChI=1S/C13H13F3N2O2/c14-13(15,16)12(19)18-5-3-10-2-1-9(8-17-20)7-11(10)4-6-18/h1-2,7-8,20H,3-6H2/b17-8+.
What are the key properties of 2,2,2-trifluoro-1-[7-[(E)-hydroxyiminomethyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone?
2,2,2-trifluoro-1-[7-[(E)-hydroxyiminomethyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone has a molecular weight of 286.25 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[7-[(E)-hydroxyiminomethyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone is sourced from PubChem (CID 87725352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).