2,2,2-trifluoro-1-(8-methoxy-1,2-dihydro-3-benzazepin-3-yl)ethanone

C13H12F3NO2 — CID 46831330

IUPAC2,2,2-trifluoro-1-(8-methoxy-1,2-dihydro-3-benzazepin-3-yl)ethanone
SMILESCOc1ccc2c(c1)CCN(C(=O)C(F)(F)F)C=C2
InChIInChI=1S/C13H12F3NO2/c1-19-11-3-2-9-4-6-17(7-5-10(9)8-11)12(18)13(14,15)16/h2-4,6,8H,5,7H2,1H3
InChIKeyQGQFSWMSICPKJI-UHFFFAOYSA-N
MW271.24 g/mol
LogP2.61
Rot. Bonds1

About 2,2,2-trifluoro-1-(8-methoxy-1,2-dihydro-3-benzazepin-3-yl)ethanone

2,2,2-trifluoro-1-(8-methoxy-1,2-dihydro-3-benzazepin-3-yl)ethanone (PubChem CID 46831330) has the molecular formula C13H12F3NO2 and a molecular weight of 271.24 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(8-methoxy-1,2-dihydro-3-benzazepin-3-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(8-methoxy-1,2-dihydro-3-benzazepin-3-yl)ethanone
PubChem CID46831330
Molecular FormulaC13H12F3NO2
Molecular Weight271.24 g/mol
Exact Mass271.08
IUPAC Name2,2,2-trifluoro-1-(8-methoxy-1,2-dihydro-3-benzazepin-3-yl)ethanone
SMILESCOc1ccc2c(c1)CCN(C(=O)C(F)(F)F)C=C2
InChIInChI=1S/C13H12F3NO2/c1-19-11-3-2-9-4-6-17(7-5-10(9)8-11)12(18)13(14,15)16/h2-4,6,8H,5,7H2,1H3
InChIKeyQGQFSWMSICPKJI-UHFFFAOYSA-N
XLogP2.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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-(5-methoxy-1,3-dihydroisoindol-2-yl)ethanone
CID 170005081
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-(8-methoxy-4-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 91424432
1-(4-cyclopropyl-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
CID 87378536
1-(5-ethyl-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
CID 22292778
7-methoxy-3-(trifluoromethyl)-1,2-dihydronaphthalene
CID 132552094
2,2,2-trifluoro-1-(6-methoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 18172472
6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl fluoride
CID 172635030
1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one
CID 110314223
2,2,2-trifluoro-1-[4-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone
CID 110289251
[(5E)-2-methoxy-7,8,9,10-tetrahydrobenzo[8]annulen-6-yl] trifluoromethanesulfonate
CID 155222030

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(8-methoxy-1,2-dihydro-3-benzazepin-3-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(8-methoxy-1,2-dihydro-3-benzazepin-3-yl)ethanone (CID 46831330) is 2,2,2-trifluoro-1-(8-methoxy-1,2-dihydro-3-benzazepin-3-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(8-methoxy-1,2-dihydro-3-benzazepin-3-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(8-methoxy-1,2-dihydro-3-benzazepin-3-yl)ethanone is COc1ccc2c(c1)CCN(C(=O)C(F)(F)F)C=C2.
What is the InChIKey of 2,2,2-trifluoro-1-(8-methoxy-1,2-dihydro-3-benzazepin-3-yl)ethanone?
The InChIKey is QGQFSWMSICPKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO2/c1-19-11-3-2-9-4-6-17(7-5-10(9)8-11)12(18)13(14,15)16/h2-4,6,8H,5,7H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-(8-methoxy-1,2-dihydro-3-benzazepin-3-yl)ethanone?
2,2,2-trifluoro-1-(8-methoxy-1,2-dihydro-3-benzazepin-3-yl)ethanone has a molecular weight of 271.24 g/mol, XLogP of 2.61, 1 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-1,2-dihydro-3-benzazepin-3-yl)ethanone is sourced from PubChem (CID 46831330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).