1-[4-amino-9-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone

C13H15F3N2O — CID 82625854

IUPAC1-[4-amino-9-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone
SMILESCC(=O)N1CCC(N)Cc2cccc(C(F)(F)F)c21
InChIInChI=1S/C13H15F3N2O/c1-8(19)18-6-5-10(17)7-9-3-2-4-11(12(9)18)13(14,15)16/h2-4,10H,5-7,17H2,1H3
InChIKeyYLNHATCNMBFHNH-UHFFFAOYSA-N
MW272.27 g/mol
LogP2.33
Rot. Bonds

About 1-[4-amino-9-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone

1-[4-amino-9-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone (PubChem CID 82625854) has the molecular formula C13H15F3N2O and a molecular weight of 272.27 g/mol. Its IUPAC name is 1-[4-amino-9-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-amino-9-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone
PubChem CID82625854
Molecular FormulaC13H15F3N2O
Molecular Weight272.27 g/mol
Exact Mass272.11
IUPAC Name1-[4-amino-9-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone
SMILESCC(=O)N1CCC(N)Cc2cccc(C(F)(F)F)c21
InChIInChI=1S/C13H15F3N2O/c1-8(19)18-6-5-10(17)7-9-3-2-4-11(12(9)18)13(14,15)16/h2-4,10H,5-7,17H2,1H3
InChIKeyYLNHATCNMBFHNH-UHFFFAOYSA-N
XLogP2.33
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-acetyl-8-(trifluoromethyl)-2,4-dihydroquinolin-3-one
CID 82623495
(3S)-3-amino-1-hydroxy-8-(trifluoromethyl)-3,4-dihydroquinolin-2-one
CID 53253769
1-acetyl-9-chloro-2,3,4,5-tetrahydro-1-benzazepine-4-carboxylic acid
CID 82625256
(4-aminopiperidin-1-yl)-[2-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 86276608
[(3R)-3-aminopyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119410283
4-amino-1-[2-methyl-6-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168699945
ethyl 4-[1-acetyl-7-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-10-azabicyclo[5.2.1]decane-10-carboxylate
CID 58815757
decyl 1-[2-fluoro-6-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91731474
1-(3-aminopyrrolidin-1-yl)-2-[2-(trifluoromethyl)phenoxy]propan-1-one
CID 119482866
1-acetyl-N-[2-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 6470827
2-pyrrolidin-1-yl-6-(trifluoromethyl)benzoic acid
CID 168512268
1-(4-amino-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 59657880

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-9-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone?
The IUPAC name of 1-[4-amino-9-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone (CID 82625854) is 1-[4-amino-9-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone.
What is the SMILES notation for 1-[4-amino-9-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone?
The canonical SMILES for 1-[4-amino-9-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone is CC(=O)N1CCC(N)Cc2cccc(C(F)(F)F)c21.
What is the InChIKey of 1-[4-amino-9-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone?
The InChIKey is YLNHATCNMBFHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O/c1-8(19)18-6-5-10(17)7-9-3-2-4-11(12(9)18)13(14,15)16/h2-4,10H,5-7,17H2,1H3.
What are the key properties of 1-[4-amino-9-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone?
1-[4-amino-9-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone has a molecular weight of 272.27 g/mol, XLogP of 2.33, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-9-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone is sourced from PubChem (CID 82625854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).