ethane;2,2,2-trifluoro-1-(7-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone

C15H20F3NO — CID 143691363

IUPACethane;2,2,2-trifluoro-1-(7-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
SMILESCC.Cc1ccc2c(c1)CCN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C13H14F3NO.C2H6/c1-9-2-3-10-4-6-17(7-5-11(10)8-9)12(18)13(14,15)16;1-2/h2-3,8H,4-7H2,1H3;1-2H3
InChIKeyUBXVYECZPMHXJU-UHFFFAOYSA-N
MW287.33 g/mol
LogP3.51
Rot. Bonds

About ethane;2,2,2-trifluoro-1-(7-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone

ethane;2,2,2-trifluoro-1-(7-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone (PubChem CID 143691363) has the molecular formula C15H20F3NO and a molecular weight of 287.33 g/mol. Its IUPAC name is ethane;2,2,2-trifluoro-1-(7-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone.

Molecular Properties

Compound Nameethane;2,2,2-trifluoro-1-(7-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
PubChem CID143691363
Molecular FormulaC15H20F3NO
Molecular Weight287.33 g/mol
Exact Mass287.15
IUPAC Nameethane;2,2,2-trifluoro-1-(7-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
SMILESCC.Cc1ccc2c(c1)CCN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C13H14F3NO.C2H6/c1-9-2-3-10-4-6-17(7-5-11(10)8-9)12(18)13(14,15)16;1-2/h2-3,8H,4-7H2,1H3;1-2H3
InChIKeyUBXVYECZPMHXJU-UHFFFAOYSA-N
XLogP3.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze ethane;2,2,2-trifluoro-1-(7-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone with MolForge

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Related Compounds

1-[7-[(dimethylamino)methyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
CID 86604290
2,2,2-trifluoro-1-[7-[(E)-hydroxyiminomethyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
CID 87725352
2,2,2-trifluoro-1-(7-methanimidoyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 58277854
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 615216
methyl 2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 58959738
methyl 7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 20871848
ethane;7-methyl-2-[1-(2,2,2-trifluoroacetyl)azetidin-3-yl]-3,4-dihydro-1H-2-benzazepin-5-one
CID 142320803
ethyl 7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 168897909
ethane;[8-methyl-3-(2,2,2-trifluoroacetyl)-2,4,5,6-tetrahydro-1H-3-benzazocin-7-yl] trifluoromethanesulfonate
CID 143422817
[(3R)-5-oxo-1-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrrolidin-3-yl]carbamic acid
CID 87839975
(2S)-2-amino-1-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 129229113
1-(7-chloro-6-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
CID 58757109

Frequently Asked Questions

What is the IUPAC name of ethane;2,2,2-trifluoro-1-(7-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
The IUPAC name of ethane;2,2,2-trifluoro-1-(7-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone (CID 143691363) is ethane;2,2,2-trifluoro-1-(7-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone.
What is the SMILES notation for ethane;2,2,2-trifluoro-1-(7-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
The canonical SMILES for ethane;2,2,2-trifluoro-1-(7-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone is CC.Cc1ccc2c(c1)CCN(C(=O)C(F)(F)F)CC2.
What is the InChIKey of ethane;2,2,2-trifluoro-1-(7-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
The InChIKey is UBXVYECZPMHXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO.C2H6/c1-9-2-3-10-4-6-17(7-5-11(10)8-9)12(18)13(14,15)16;1-2/h2-3,8H,4-7H2,1H3;1-2H3.
What are the key properties of ethane;2,2,2-trifluoro-1-(7-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
ethane;2,2,2-trifluoro-1-(7-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone has a molecular weight of 287.33 g/mol, XLogP of 3.51, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2,2,2-trifluoro-1-(7-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone is sourced from PubChem (CID 143691363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).