1-(7-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone

C12H13F3N2O — CID 18943538

IUPAC1-(7-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
SMILESNc1ccc2c(c1)CCN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C12H13F3N2O/c13-12(14,15)11(18)17-5-3-8-1-2-10(16)7-9(8)4-6-17/h1-2,7H,3-6,16H2
InChIKeyMAFMDAMXSHBOOZ-UHFFFAOYSA-N
MW258.24 g/mol
LogP1.76
Rot. Bonds

About 1-(7-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone

1-(7-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone (PubChem CID 18943538) has the molecular formula C12H13F3N2O and a molecular weight of 258.24 g/mol. Its IUPAC name is 1-(7-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(7-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
PubChem CID18943538
Molecular FormulaC12H13F3N2O
Molecular Weight258.24 g/mol
Exact Mass258.10
IUPAC Name1-(7-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
SMILESNc1ccc2c(c1)CCN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C12H13F3N2O/c13-12(14,15)11(18)17-5-3-8-1-2-10(16)7-9(8)4-6-17/h1-2,7H,3-6,16H2
InChIKeyMAFMDAMXSHBOOZ-UHFFFAOYSA-N
XLogP1.76
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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N-((3-amino-5-fluorophenyl)methyl)-2,2,2-trifluoroacetamide
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N-[(3-aminophenyl)methyl]-2,2,2-trifluoro-N-methylacetamide
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CID 39869640

Frequently Asked Questions

What is the IUPAC name of 1-(7-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(7-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone (CID 18943538) is 1-(7-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(7-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(7-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone is Nc1ccc2c(c1)CCN(C(=O)C(F)(F)F)CC2.
What is the InChIKey of 1-(7-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone?
The InChIKey is MAFMDAMXSHBOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O/c13-12(14,15)11(18)17-5-3-8-1-2-10(16)7-9(8)4-6-17/h1-2,7H,3-6,16H2.
What are the key properties of 1-(7-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone?
1-(7-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone has a molecular weight of 258.24 g/mol, XLogP of 1.76, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 18943538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).