1-[7-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propan-1-one

C14H16F3NO — CID 156822992

IUPAC1-[7-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propan-1-one
SMILESCCC(=O)N1CCc2ccc(C(F)(F)F)cc2CC1
InChIInChI=1S/C14H16F3NO/c1-2-13(19)18-7-5-10-3-4-12(14(15,16)17)9-11(10)6-8-18/h3-4,9H,2,5-8H2,1H3
InChIKeyGRFQRDOLRMKAGW-UHFFFAOYSA-N
MW271.28 g/mol
LogP3.04
Rot. Bonds1

About 1-[7-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propan-1-one

1-[7-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propan-1-one (PubChem CID 156822992) has the molecular formula C14H16F3NO and a molecular weight of 271.28 g/mol. Its IUPAC name is 1-[7-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[7-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propan-1-one
PubChem CID156822992
Molecular FormulaC14H16F3NO
Molecular Weight271.28 g/mol
Exact Mass271.12
IUPAC Name1-[7-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propan-1-one
SMILESCCC(=O)N1CCc2ccc(C(F)(F)F)cc2CC1
InChIInChI=1S/C14H16F3NO/c1-2-13(19)18-7-5-10-3-4-12(14(15,16)17)9-11(10)6-8-18/h3-4,9H,2,5-8H2,1H3
InChIKeyGRFQRDOLRMKAGW-UHFFFAOYSA-N
XLogP3.04
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 57366402
(5S)-5-cyclopropyl-5-[3-oxo-3-[7-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propyl]imidazolidine-2,4-dione
CID 156823176
acetylene;[(1S,3R)-3-aminocyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane
CID 143137063
1-[5-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone
CID 73012338
[(3R)-3-amino-1-methylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 58629646
[(3R)-3-(3-oxabicyclo[3.2.1]octan-8-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane
CID 142826796
1-(5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepin-7-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 21390568
1-propanoyl-N-[4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 113007799
[(2R)-piperidin-2-yl]-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 138057289
ethyl (2E)-2-[(Z)-2-aminoethenyl]-3-methyl-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dienoate
CID 88890354
1-(6-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone
CID 164784627
2-propanoyl-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride
CID 82022988

Frequently Asked Questions

What is the IUPAC name of 1-[7-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propan-1-one?
The IUPAC name of 1-[7-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propan-1-one (CID 156822992) is 1-[7-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propan-1-one.
What is the SMILES notation for 1-[7-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propan-1-one?
The canonical SMILES for 1-[7-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propan-1-one is CCC(=O)N1CCc2ccc(C(F)(F)F)cc2CC1.
What is the InChIKey of 1-[7-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propan-1-one?
The InChIKey is GRFQRDOLRMKAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO/c1-2-13(19)18-7-5-10-3-4-12(14(15,16)17)9-11(10)6-8-18/h3-4,9H,2,5-8H2,1H3.
What are the key properties of 1-[7-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propan-1-one?
1-[7-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propan-1-one has a molecular weight of 271.28 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propan-1-one is sourced from PubChem (CID 156822992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).