2,2-difluoro-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone

C12H13F2NO — CID 103515726

IUPAC2,2-difluoro-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
SMILESO=C(C(F)F)N1CCc2ccccc2CC1
InChIInChI=1S/C12H13F2NO/c13-11(14)12(16)15-7-5-9-3-1-2-4-10(9)6-8-15/h1-4,11H,5-8H2
InChIKeyCJCJSAADHUFLMP-UHFFFAOYSA-N
MW225.24 g/mol
LogP1.88
Rot. Bonds1

About 2,2-difluoro-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone

2,2-difluoro-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone (PubChem CID 103515726) has the molecular formula C12H13F2NO and a molecular weight of 225.24 g/mol. Its IUPAC name is 2,2-difluoro-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone.

Molecular Properties

Compound Name2,2-difluoro-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
PubChem CID103515726
Molecular FormulaC12H13F2NO
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name2,2-difluoro-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
SMILESO=C(C(F)F)N1CCc2ccccc2CC1
InChIInChI=1S/C12H13F2NO/c13-11(14)12(16)15-7-5-9-3-1-2-4-10(9)6-8-15/h1-4,11H,5-8H2
InChIKeyCJCJSAADHUFLMP-UHFFFAOYSA-N
XLogP1.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-bromo-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one
CID 107905314
1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 19375487
azepan-1-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 116656264
2,2-difluoro-1-(4-hydroxy-4-phenylpiperidin-1-yl)ethanone
CID 164851654
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 615216
N'-hydroxy-3-methyl-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)butanimidamide
CID 77037194
(3-bromo-2-fluorophenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 106544565
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
3-sulfanyl-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one
CID 107030708
3,4-dihydro-1H-isoquinolin-2-yl-(2-fluorophenyl)methanone
CID 669198
(2,6-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 890837
2-propan-2-yloxy-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 112691124

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
The IUPAC name of 2,2-difluoro-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone (CID 103515726) is 2,2-difluoro-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone.
What is the SMILES notation for 2,2-difluoro-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
The canonical SMILES for 2,2-difluoro-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone is O=C(C(F)F)N1CCc2ccccc2CC1.
What is the InChIKey of 2,2-difluoro-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
The InChIKey is CJCJSAADHUFLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO/c13-11(14)12(16)15-7-5-9-3-1-2-4-10(9)6-8-15/h1-4,11H,5-8H2.
What are the key properties of 2,2-difluoro-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
2,2-difluoro-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone has a molecular weight of 225.24 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone is sourced from PubChem (CID 103515726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).