1-(5-ethyl-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone

C15H18F3NO2 — CID 22292778

IUPAC1-(5-ethyl-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
SMILESCCC1CN(C(=O)C(F)(F)F)CCc2cc(OC)ccc21
InChIInChI=1S/C15H18F3NO2/c1-3-10-9-19(14(20)15(16,17)18)7-6-11-8-12(21-2)4-5-13(10)11/h4-5,8,10H,3,6-7,9H2,1-2H3
InChIKeyMOSUXFAHXAGUSY-UHFFFAOYSA-N
MW301.31 g/mol
LogP3.14
Rot. Bonds2

About 1-(5-ethyl-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone

1-(5-ethyl-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone (PubChem CID 22292778) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is 1-(5-ethyl-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(5-ethyl-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
PubChem CID22292778
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Name1-(5-ethyl-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
SMILESCCC1CN(C(=O)C(F)(F)F)CCc2cc(OC)ccc21
InChIInChI=1S/C15H18F3NO2/c1-3-10-9-19(14(20)15(16,17)18)7-6-11-8-12(21-2)4-5-13(10)11/h4-5,8,10H,3,6-7,9H2,1-2H3
InChIKeyMOSUXFAHXAGUSY-UHFFFAOYSA-N
XLogP3.14
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(5-ethyl-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone with MolForge

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Related Compounds

2,2,2-trifluoro-1-(8-methoxy-5-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 22292840
1-(7-chloro-5-ethyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
CID 22292812
2,2,2-trifluoro-1-(6-methoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 53493174
1-[7-bromo-5-(hydroxymethyl)-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
CID 22292783
2,2,2-trifluoro-1-(5-methoxy-1,3-dihydroisoindol-2-yl)ethanone
CID 170005081
2,2,2-trifluoro-1-(6-methoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 18172472
1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one
CID 110314223
1-(4-cyclopropyl-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
CID 87378536
ethyl 2,2-difluoro-2-(5-methoxy-2,3-dihydro-1H-inden-1-yl)acetate
CID 142856006
5-ethyl-8-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 154454244
2,2,2-trifluoro-1-[4-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone
CID 110289251
2,2,2-trifluoro-1-(8-methoxy-1,2-dihydro-3-benzazepin-3-yl)ethanone
CID 46831330

Frequently Asked Questions

What is the IUPAC name of 1-(5-ethyl-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(5-ethyl-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone (CID 22292778) is 1-(5-ethyl-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(5-ethyl-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(5-ethyl-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone is CCC1CN(C(=O)C(F)(F)F)CCc2cc(OC)ccc21.
What is the InChIKey of 1-(5-ethyl-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone?
The InChIKey is MOSUXFAHXAGUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-3-10-9-19(14(20)15(16,17)18)7-6-11-8-12(21-2)4-5-13(10)11/h4-5,8,10H,3,6-7,9H2,1-2H3.
What are the key properties of 1-(5-ethyl-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone?
1-(5-ethyl-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone has a molecular weight of 301.31 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethyl-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 22292778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).