2,2,2-trifluoro-1-(6-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone

C13H14F3NO — CID 21021783

IUPAC2,2,2-trifluoro-1-(6-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
SMILESCc1cccc2c1CCN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C13H14F3NO/c1-9-3-2-4-10-5-7-17(8-6-11(9)10)12(18)13(14,15)16/h2-4H,5-8H2,1H3
InChIKeyMGGYJOXTTZZFHP-UHFFFAOYSA-N
MW257.25 g/mol
LogP2.48
Rot. Bonds

About 2,2,2-trifluoro-1-(6-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone

2,2,2-trifluoro-1-(6-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone (PubChem CID 21021783) has the molecular formula C13H14F3NO and a molecular weight of 257.25 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(6-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(6-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
PubChem CID21021783
Molecular FormulaC13H14F3NO
Molecular Weight257.25 g/mol
Exact Mass257.10
IUPAC Name2,2,2-trifluoro-1-(6-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
SMILESCc1cccc2c1CCN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C13H14F3NO/c1-9-3-2-4-10-5-7-17(8-6-11(9)10)12(18)13(14,15)16/h2-4H,5-8H2,1H3
InChIKeyMGGYJOXTTZZFHP-UHFFFAOYSA-N
XLogP2.48
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2,2,2-trifluoro-1-(6-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone with MolForge

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Related Compounds

Acetamide, N-(alpha-methyl-m-trifluoromethylphenethyl)-
CID 38514
N-Trifluoroacetyldeoxyephedrine
CID 4601088
1-ethyl-3-methyl-1,3,4,5-tetrahydro-2H-3-benzazepin-2-one
CID 4673107
3-methyl-4,5-dihydro-1H-benzo[d]azepin-2(3H)-one
CID 852174
N-Phenethyl-N-methylacetamide
CID 541795
N-Methyl-N-{[3-(trifluoromethyl)phenyl]methyl}acetamide
CID 22660933
US11203600, Example 5
CID 142476076
US11203600, Example 3
CID 63663059
N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 134792414
N,2,2-trimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 134795087
N-(4-phenylbutyl)-N-(trifluoromethyl)acetamide
CID 176438386
N-[3-(Trifluoromethyl)phenethyl]-2,2,2-trifluoroacetamide
CID 18176503

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(6-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(6-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone (CID 21021783) is 2,2,2-trifluoro-1-(6-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(6-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(6-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone is Cc1cccc2c1CCN(C(=O)C(F)(F)F)CC2.
What is the InChIKey of 2,2,2-trifluoro-1-(6-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
The InChIKey is MGGYJOXTTZZFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO/c1-9-3-2-4-10-5-7-17(8-6-11(9)10)12(18)13(14,15)16/h2-4H,5-8H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-(6-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
2,2,2-trifluoro-1-(6-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone has a molecular weight of 257.25 g/mol, XLogP of 2.48, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(6-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone is sourced from PubChem (CID 21021783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).