2,2,2-trifluoro-1-(8-methoxy-5-methyl-7-thiophen-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone

C18H18F3NO2S — CID 22292774

IUPAC2,2,2-trifluoro-1-(8-methoxy-5-methyl-7-thiophen-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
SMILESCOc1cc2c(cc1-c1cccs1)C(C)CN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C18H18F3NO2S/c1-11-10-22(17(23)18(19,20)21)6-5-12-8-15(24-2)14(9-13(11)12)16-4-3-7-25-16/h3-4,7-9,11H,5-6,10H2,1-2H3
InChIKeyFAIQSAQVZBMQCV-UHFFFAOYSA-N
MW369.41 g/mol
LogP4.47
Rot. Bonds2

About 2,2,2-trifluoro-1-(8-methoxy-5-methyl-7-thiophen-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone

2,2,2-trifluoro-1-(8-methoxy-5-methyl-7-thiophen-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone (PubChem CID 22292774) has the molecular formula C18H18F3NO2S and a molecular weight of 369.41 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(8-methoxy-5-methyl-7-thiophen-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(8-methoxy-5-methyl-7-thiophen-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
PubChem CID22292774
Molecular FormulaC18H18F3NO2S
Molecular Weight369.41 g/mol
Exact Mass369.10
IUPAC Name2,2,2-trifluoro-1-(8-methoxy-5-methyl-7-thiophen-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
SMILESCOc1cc2c(cc1-c1cccs1)C(C)CN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C18H18F3NO2S/c1-11-10-22(17(23)18(19,20)21)6-5-12-8-15(24-2)14(9-13(11)12)16-4-3-7-25-16/h3-4,7-9,11H,5-6,10H2,1-2H3
InChIKeyFAIQSAQVZBMQCV-UHFFFAOYSA-N
XLogP4.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,2-Trifluoro-1-[7-methoxy-5-phenyl-8-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
CID 12624822
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-thiophen-2-yl-5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepin-7-yl)ethanone
CID 20375698
2,2,2-Trifluoro-1-(7-methoxy-8-methylsulfanyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 54273545
7-methoxy-8-(4-methoxybenzyl)-3-(trifluoroacetyl)-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 59027949
7-Methoxy-5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 59212095
7-Methoxy-3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 59212109
7-Methoxy-3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 59212182
7-Methoxy-3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 59212194
7-Methoxy-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 59212203
7-Methoxy-3-[2-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 59212228
2,2,2-Trifluoro-1-(8-methoxy-5-methyl-7-thiophen-2-yl-1,2,3,4-tetrahydro-3-benzazepin-5-yl)ethanone
CID 67380748

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(8-methoxy-5-methyl-7-thiophen-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(8-methoxy-5-methyl-7-thiophen-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone (CID 22292774) is 2,2,2-trifluoro-1-(8-methoxy-5-methyl-7-thiophen-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-5-methyl-7-thiophen-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(8-methoxy-5-methyl-7-thiophen-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone is COc1cc2c(cc1-c1cccs1)C(C)CN(C(=O)C(F)(F)F)CC2.
What is the InChIKey of 2,2,2-trifluoro-1-(8-methoxy-5-methyl-7-thiophen-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
The InChIKey is FAIQSAQVZBMQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO2S/c1-11-10-22(17(23)18(19,20)21)6-5-12-8-15(24-2)14(9-13(11)12)16-4-3-7-25-16/h3-4,7-9,11H,5-6,10H2,1-2H3.
What are the key properties of 2,2,2-trifluoro-1-(8-methoxy-5-methyl-7-thiophen-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
2,2,2-trifluoro-1-(8-methoxy-5-methyl-7-thiophen-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone has a molecular weight of 369.41 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(8-methoxy-5-methyl-7-thiophen-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone is sourced from PubChem (CID 22292774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).