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

C18H18F3NO2S — CID 91328995

IUPAC2,2,2-trifluoro-1-(8-methoxy-4-methyl-7-thiophen-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
SMILESCOc1cc2c(cc1-c1cccs1)CC(C)N(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C18H18F3NO2S/c1-11-8-13-9-14(16-4-3-7-25-16)15(24-2)10-12(13)5-6-22(11)17(23)18(19,20)21/h3-4,7,9-11H,5-6,8H2,1-2H3
InChIKeyDLNJICGYFBIAGO-UHFFFAOYSA-N
MW369.41 g/mol
LogP4.30
Rot. Bonds2

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

2,2,2-trifluoro-1-(8-methoxy-4-methyl-7-thiophen-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone (PubChem CID 91328995) 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-4-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-4-methyl-7-thiophen-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
PubChem CID91328995
Molecular FormulaC18H18F3NO2S
Molecular Weight369.41 g/mol
Exact Mass369.10
IUPAC Name2,2,2-trifluoro-1-(8-methoxy-4-methyl-7-thiophen-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
SMILESCOc1cc2c(cc1-c1cccs1)CC(C)N(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C18H18F3NO2S/c1-11-8-13-9-14(16-4-3-7-25-16)15(24-2)10-12(13)5-6-22(11)17(23)18(19,20)21/h3-4,7,9-11H,5-6,8H2,1-2H3
InChIKeyDLNJICGYFBIAGO-UHFFFAOYSA-N
XLogP4.30
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 ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(8-methoxy-4-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-4-methyl-7-thiophen-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone (CID 91328995) is 2,2,2-trifluoro-1-(8-methoxy-4-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-4-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-4-methyl-7-thiophen-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone is COc1cc2c(cc1-c1cccs1)CC(C)N(C(=O)C(F)(F)F)CC2.
What is the InChIKey of 2,2,2-trifluoro-1-(8-methoxy-4-methyl-7-thiophen-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
The InChIKey is DLNJICGYFBIAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO2S/c1-11-8-13-9-14(16-4-3-7-25-16)15(24-2)10-12(13)5-6-22(11)17(23)18(19,20)21/h3-4,7,9-11H,5-6,8H2,1-2H3.
What are the key properties of 2,2,2-trifluoro-1-(8-methoxy-4-methyl-7-thiophen-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
2,2,2-trifluoro-1-(8-methoxy-4-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 4.30, 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-4-methyl-7-thiophen-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone is sourced from PubChem (CID 91328995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).