2,2,2-trifluoro-1-(8-methoxy-4-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone

C16H20F3NO2 — CID 91424432

IUPAC2,2,2-trifluoro-1-(8-methoxy-4-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
SMILESCOc1ccc2c(c1)CCN(C(=O)C(F)(F)F)C(C(C)C)C2
InChIInChI=1S/C16H20F3NO2/c1-10(2)14-9-11-4-5-13(22-3)8-12(11)6-7-20(14)15(21)16(17,18)19/h4-5,8,10,14H,6-7,9H2,1-3H3
InChIKeyMWSSFVGDFQEBKQ-UHFFFAOYSA-N
MW315.34 g/mol
LogP3.21
Rot. Bonds2

About 2,2,2-trifluoro-1-(8-methoxy-4-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone

2,2,2-trifluoro-1-(8-methoxy-4-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone (PubChem CID 91424432) has the molecular formula C16H20F3NO2 and a molecular weight of 315.34 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(8-methoxy-4-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(8-methoxy-4-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
PubChem CID91424432
Molecular FormulaC16H20F3NO2
Molecular Weight315.34 g/mol
Exact Mass315.14
IUPAC Name2,2,2-trifluoro-1-(8-methoxy-4-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
SMILESCOc1ccc2c(c1)CCN(C(=O)C(F)(F)F)C(C(C)C)C2
InChIInChI=1S/C16H20F3NO2/c1-10(2)14-9-11-4-5-13(22-3)8-12(11)6-7-20(14)15(21)16(17,18)19/h4-5,8,10,14H,6-7,9H2,1-3H3
InChIKeyMWSSFVGDFQEBKQ-UHFFFAOYSA-N
XLogP3.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,2,2-trifluoro-1-(8-methoxy-4-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone with MolForge

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Related Compounds

1-(4-cyclopropyl-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
CID 87378536
2,2,2-trifluoro-1-(6-methoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 53493174
2,2,2-trifluoro-1-(8-methoxy-5-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 22292840
2,2,2-trifluoro-1-(6-methoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 18172472
2,2,2-trifluoro-1-(5-methoxy-1,3-dihydroisoindol-2-yl)ethanone
CID 170005081
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
1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one
CID 110314223
1-(5-ethyl-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
CID 22292778
6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl fluoride
CID 172635030
2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid
CID 82582196
2-cyclopentyl-1-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 110354362

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(8-methoxy-4-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(8-methoxy-4-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone (CID 91424432) is 2,2,2-trifluoro-1-(8-methoxy-4-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(8-methoxy-4-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(8-methoxy-4-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone is COc1ccc2c(c1)CCN(C(=O)C(F)(F)F)C(C(C)C)C2.
What is the InChIKey of 2,2,2-trifluoro-1-(8-methoxy-4-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
The InChIKey is MWSSFVGDFQEBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO2/c1-10(2)14-9-11-4-5-13(22-3)8-12(11)6-7-20(14)15(21)16(17,18)19/h4-5,8,10,14H,6-7,9H2,1-3H3.
What are the key properties of 2,2,2-trifluoro-1-(8-methoxy-4-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
2,2,2-trifluoro-1-(8-methoxy-4-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone has a molecular weight of 315.34 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(8-methoxy-4-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone is sourced from PubChem (CID 91424432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).