1-(6-bromo-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,2-difluoroethanone

C12H12BrF2NO — CID 122139545

IUPAC1-(6-bromo-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,2-difluoroethanone
SMILESO=C(C(F)F)N1CCCc2c(Br)cccc2C1
InChIInChI=1S/C12H12BrF2NO/c13-10-5-1-3-8-7-16(12(17)11(14)15)6-2-4-9(8)10/h1,3,5,11H,2,4,6-7H2
InChIKeyQUEOUZQECWQUIT-UHFFFAOYSA-N
MW304.13 g/mol
LogP2.99
Rot. Bonds1

About 1-(6-bromo-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,2-difluoroethanone

1-(6-bromo-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,2-difluoroethanone (PubChem CID 122139545) has the molecular formula C12H12BrF2NO and a molecular weight of 304.13 g/mol. Its IUPAC name is 1-(6-bromo-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,2-difluoroethanone.

Molecular Properties

Compound Name1-(6-bromo-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,2-difluoroethanone
PubChem CID122139545
Molecular FormulaC12H12BrF2NO
Molecular Weight304.13 g/mol
Exact Mass303.01
IUPAC Name1-(6-bromo-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,2-difluoroethanone
SMILESO=C(C(F)F)N1CCCc2c(Br)cccc2C1
InChIInChI=1S/C12H12BrF2NO/c13-10-5-1-3-8-7-16(12(17)11(14)15)6-2-4-9(8)10/h1,3,5,11H,2,4,6-7H2
InChIKeyQUEOUZQECWQUIT-UHFFFAOYSA-N
XLogP2.99
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.13
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[4-[(3-Bromo-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 71683285
1-(7-Bromo-3,4-dihydroisoquinolin-2(1H)-yl)-2,2,2-trifluoroethanone
CID 10968831
N-(alpha-Cyano-2-bromobenzyl)-N-allyltrifluoroacetamide
CID 59412389
N-[(3-bromophenyl)-cyanomethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide
CID 102574693
N-[(2-bromo-5-fluorophenyl)methyl]-N-methylbut-2-ynamide
CID 135085705
N-[(2-bromophenyl)methyl]-N-methylacetamide
CID 15835968
N-[(4-bromophenyl)methyl]-2,2,2-trifluoro-N-methylacetamide
CID 55139376
2,2,2-Trifluoro-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
CID 17848784
1-(5-bromo-3,4-dihydroisoquinolin-2(1H)-yl)-2,2,2-trifluoroethanone
CID 18414274
1-(7-Bromo-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
CID 22292811
N-[(3-bromo-4-fluorophenyl)methyl]-N-methylacetamide
CID 22660903
1-(6-bromo-3,4-dihydroisoquinolin-2(1H)-yl)-2,2,2-trifluoroethanone
CID 23155411

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,2-difluoroethanone?
The IUPAC name of 1-(6-bromo-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,2-difluoroethanone (CID 122139545) is 1-(6-bromo-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,2-difluoroethanone.
What is the SMILES notation for 1-(6-bromo-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,2-difluoroethanone?
The canonical SMILES for 1-(6-bromo-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,2-difluoroethanone is O=C(C(F)F)N1CCCc2c(Br)cccc2C1.
What is the InChIKey of 1-(6-bromo-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,2-difluoroethanone?
The InChIKey is QUEOUZQECWQUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF2NO/c13-10-5-1-3-8-7-16(12(17)11(14)15)6-2-4-9(8)10/h1,3,5,11H,2,4,6-7H2.
What are the key properties of 1-(6-bromo-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,2-difluoroethanone?
1-(6-bromo-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,2-difluoroethanone has a molecular weight of 304.13 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,2-difluoroethanone is sourced from PubChem (CID 122139545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).