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

C18H18F3NO2S — CID 67380748

IUPAC2,2,2-trifluoro-1-(8-methoxy-5-methyl-7-thiophen-2-yl-1,2,3,4-tetrahydro-3-benzazepin-5-yl)ethanone
SMILESCOc1cc2c(cc1-c1cccs1)C(C)(C(=O)C(F)(F)F)CNCC2
InChIInChI=1S/C18H18F3NO2S/c1-17(16(23)18(19,20)21)10-22-6-5-11-8-14(24-2)12(9-13(11)17)15-4-3-7-25-15/h3-4,7-9,22H,5-6,10H2,1-2H3
InChIKeyMILDRZFOQPBUJG-UHFFFAOYSA-N
MW369.41 g/mol
LogP3.96
Rot. Bonds3

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

2,2,2-trifluoro-1-(8-methoxy-5-methyl-7-thiophen-2-yl-1,2,3,4-tetrahydro-3-benzazepin-5-yl)ethanone (PubChem CID 67380748) 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-1,2,3,4-tetrahydro-3-benzazepin-5-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(8-methoxy-5-methyl-7-thiophen-2-yl-1,2,3,4-tetrahydro-3-benzazepin-5-yl)ethanone
PubChem CID67380748
Molecular FormulaC18H18F3NO2S
Molecular Weight369.41 g/mol
Exact Mass369.10
IUPAC Name2,2,2-trifluoro-1-(8-methoxy-5-methyl-7-thiophen-2-yl-1,2,3,4-tetrahydro-3-benzazepin-5-yl)ethanone
SMILESCOc1cc2c(cc1-c1cccs1)C(C)(C(=O)C(F)(F)F)CNCC2
InChIInChI=1S/C18H18F3NO2S/c1-17(16(23)18(19,20)21)10-22-6-5-11-8-14(24-2)12(9-13(11)17)15-4-3-7-25-15/h3-4,7-9,22H,5-6,10H2,1-2H3
InChIKeyMILDRZFOQPBUJG-UHFFFAOYSA-N
XLogP3.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-trifluoroacetyl-7-methoxy-1-methyl-8-(2-thienyl)-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 22292774
1-[3-[2-[3-fluoro-4-[(2R)-1-(methylamino)propan-2-yl]phenyl]-3-methoxy-5,6-dimethylphenyl]thiophen-2-yl]ethanone
CID 88898492
2,2,2-trifluoro-1-(8-methoxy-5-methyl-5-thiophen-2-yl-2,4-dihydro-1H-3-benzazepin-3-yl)ethanone
CID 89755485
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
7-Methoxy-1-methyl-8-(2-thienyl)-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 10333511
(5R)-8-methoxy-5-methyl-7-thiophen-2-yl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 66906022
(5S)-8-methoxy-5-methyl-7-thiophen-2-yl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 66906023
7-Methoxy-3-methyl-8-thiophen-2-yl-1,2,4,5-tetrahydro-3-benzazepine
CID 67380682
7-methoxy-8-thiophen-2-yl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 68235052
N-isobutyl-2-(3-methoxy-4-(4-methylthiophen-3-yl)phenyl)-2-methylpropanamide
CID 68774407
1-[3-[5-methoxy-2,3-dimethyl-6-[4-[(2R)-1-(methylamino)propan-2-yl]phenyl]phenyl]thiophen-2-yl]ethanone
CID 88897642
N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-2-thiophen-2-ylacetamide
CID 100241437

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(8-methoxy-5-methyl-7-thiophen-2-yl-1,2,3,4-tetrahydro-3-benzazepin-5-yl)ethanone?
The IUPAC name of 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) is 2,2,2-trifluoro-1-(8-methoxy-5-methyl-7-thiophen-2-yl-1,2,3,4-tetrahydro-3-benzazepin-5-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(8-methoxy-5-methyl-7-thiophen-2-yl-1,2,3,4-tetrahydro-3-benzazepin-5-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(8-methoxy-5-methyl-7-thiophen-2-yl-1,2,3,4-tetrahydro-3-benzazepin-5-yl)ethanone is COc1cc2c(cc1-c1cccs1)C(C)(C(=O)C(F)(F)F)CNCC2.
What is the InChIKey of 2,2,2-trifluoro-1-(8-methoxy-5-methyl-7-thiophen-2-yl-1,2,3,4-tetrahydro-3-benzazepin-5-yl)ethanone?
The InChIKey is MILDRZFOQPBUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO2S/c1-17(16(23)18(19,20)21)10-22-6-5-11-8-14(24-2)12(9-13(11)17)15-4-3-7-25-15/h3-4,7-9,22H,5-6,10H2,1-2H3.
What are the key properties of 2,2,2-trifluoro-1-(8-methoxy-5-methyl-7-thiophen-2-yl-1,2,3,4-tetrahydro-3-benzazepin-5-yl)ethanone?
2,2,2-trifluoro-1-(8-methoxy-5-methyl-7-thiophen-2-yl-1,2,3,4-tetrahydro-3-benzazepin-5-yl)ethanone has a molecular weight of 369.41 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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-1,2,3,4-tetrahydro-3-benzazepin-5-yl)ethanone is sourced from PubChem (CID 67380748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).