2-[5,5-dimethyl-8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-2-benzazepin-2-yl]ethyl acetate

C23H26F3NO2 — CID 162731182

IUPAC2-[5,5-dimethyl-8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-2-benzazepin-2-yl]ethyl acetate
SMILESCC(=O)OCCN1CCC(C)(C)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C23H26F3NO2/c1-16(28)29-13-12-27-11-10-22(2,3)21-9-6-18(14-19(21)15-27)17-4-7-20(8-5-17)23(24,25)26/h4-9,14H,10-13,15H2,1-3H3
InChIKeyKIFPUHRMTBQIFR-UHFFFAOYSA-N
MW405.46 g/mol
LogP5.42
Rot. Bonds4

About 2-[5,5-dimethyl-8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-2-benzazepin-2-yl]ethyl acetate

2-[5,5-dimethyl-8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-2-benzazepin-2-yl]ethyl acetate (PubChem CID 162731182) has the molecular formula C23H26F3NO2 and a molecular weight of 405.46 g/mol. Its IUPAC name is 2-[5,5-dimethyl-8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-2-benzazepin-2-yl]ethyl acetate.

Molecular Properties

Compound Name2-[5,5-dimethyl-8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-2-benzazepin-2-yl]ethyl acetate
PubChem CID162731182
Molecular FormulaC23H26F3NO2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC Name2-[5,5-dimethyl-8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-2-benzazepin-2-yl]ethyl acetate
SMILESCC(=O)OCCN1CCC(C)(C)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C23H26F3NO2/c1-16(28)29-13-12-27-11-10-22(2,3)21-9-6-18(14-19(21)15-27)17-4-7-20(8-5-17)23(24,25)26/h4-9,14H,10-13,15H2,1-3H3
InChIKeyKIFPUHRMTBQIFR-UHFFFAOYSA-N
XLogP5.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.46
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4,4-dimethyl-7-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinolin-2-yl]propan-1-ol
CID 162731161
4,4-dimethyl-2-(oxan-4-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinoline
CID 162731151
[2,2-dimethyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-naphthalen-1-yl] carbamate
CID 175568841
2-(2-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl acetate
CID 176891153
(3-methylsulfonylazetidin-1-yl)-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 70975028
2-[4-[3-[2-(trifluoromethyl)-9H-thioxanthen-9-yl]propyl]piperazin-1-yl]ethyl acetate
CID 91748165
2-[(1S)-1-methyl-2,3-dihydroinden-1-yl]ethyl acetate
CID 146167069
N-[2-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide;2-[4-(trifluoromethyl)phenyl]benzoic acid;hydrochloride
CID 172770669
ethyl 2-[amino-[(Z)-2-amino-3-oxo-3-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-1-enyl]amino]acetate
CID 134219310
[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 70975010
8-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155849856
2-[4-oxo-7-(trifluoromethyl)-2H-1,3-benzoxazin-3-yl]ethyl acetate
CID 67742499

Frequently Asked Questions

What is the IUPAC name of 2-[5,5-dimethyl-8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-2-benzazepin-2-yl]ethyl acetate?
The IUPAC name of 2-[5,5-dimethyl-8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-2-benzazepin-2-yl]ethyl acetate (CID 162731182) is 2-[5,5-dimethyl-8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-2-benzazepin-2-yl]ethyl acetate.
What is the SMILES notation for 2-[5,5-dimethyl-8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-2-benzazepin-2-yl]ethyl acetate?
The canonical SMILES for 2-[5,5-dimethyl-8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-2-benzazepin-2-yl]ethyl acetate is CC(=O)OCCN1CCC(C)(C)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2C1.
What is the InChIKey of 2-[5,5-dimethyl-8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-2-benzazepin-2-yl]ethyl acetate?
The InChIKey is KIFPUHRMTBQIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO2/c1-16(28)29-13-12-27-11-10-22(2,3)21-9-6-18(14-19(21)15-27)17-4-7-20(8-5-17)23(24,25)26/h4-9,14H,10-13,15H2,1-3H3.
What are the key properties of 2-[5,5-dimethyl-8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-2-benzazepin-2-yl]ethyl acetate?
2-[5,5-dimethyl-8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-2-benzazepin-2-yl]ethyl acetate has a molecular weight of 405.46 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,5-dimethyl-8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-2-benzazepin-2-yl]ethyl acetate is sourced from PubChem (CID 162731182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).