8-(1-bromo-4,4,4-trifluorobutyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one

C14H15BrF3NO — CID 104526472

IUPAC8-(1-bromo-4,4,4-trifluorobutyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
SMILESO=C1NCCCc2ccc(C(Br)CCC(F)(F)F)cc21
InChIInChI=1S/C14H15BrF3NO/c15-12(5-6-14(16,17)18)10-4-3-9-2-1-7-19-13(20)11(9)8-10/h3-4,8,12H,1-2,5-7H2,(H,19,20)
InChIKeyXXLBLGLQLYWUFL-UHFFFAOYSA-N
MW350.18 g/mol
LogP4.14
Rot. Bonds3

About 8-(1-bromo-4,4,4-trifluorobutyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one

8-(1-bromo-4,4,4-trifluorobutyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one (PubChem CID 104526472) has the molecular formula C14H15BrF3NO and a molecular weight of 350.18 g/mol. Its IUPAC name is 8-(1-bromo-4,4,4-trifluorobutyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one.

Molecular Properties

Compound Name8-(1-bromo-4,4,4-trifluorobutyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
PubChem CID104526472
Molecular FormulaC14H15BrF3NO
Molecular Weight350.18 g/mol
Exact Mass349.03
IUPAC Name8-(1-bromo-4,4,4-trifluorobutyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
SMILESO=C1NCCCc2ccc(C(Br)CCC(F)(F)F)cc21
InChIInChI=1S/C14H15BrF3NO/c15-12(5-6-14(16,17)18)10-4-3-9-2-1-7-19-13(20)11(9)8-10/h3-4,8,12H,1-2,5-7H2,(H,19,20)
InChIKeyXXLBLGLQLYWUFL-UHFFFAOYSA-N
XLogP4.14
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.18
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

8-(1-bromopropyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526517
8-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 103557871
8-(1-bromo-2-methyl-2-methylsulfonylpropyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526511
8-(1-chloroethyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526384
8-[bromo-(5-ethylthiophen-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526501
7-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 103211140
8-[chloro-(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526381
7-[1-chloro-2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 103211141
8-[bromo-(5-ethylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526484
8-[bromo-(2-methylfuran-3-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526483
8-[chloro(cyclohexyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526446
8-[amino-(5-ethylthiophen-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104525563

Frequently Asked Questions

What is the IUPAC name of 8-(1-bromo-4,4,4-trifluorobutyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The IUPAC name of 8-(1-bromo-4,4,4-trifluorobutyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one (CID 104526472) is 8-(1-bromo-4,4,4-trifluorobutyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one.
What is the SMILES notation for 8-(1-bromo-4,4,4-trifluorobutyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The canonical SMILES for 8-(1-bromo-4,4,4-trifluorobutyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one is O=C1NCCCc2ccc(C(Br)CCC(F)(F)F)cc21.
What is the InChIKey of 8-(1-bromo-4,4,4-trifluorobutyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The InChIKey is XXLBLGLQLYWUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF3NO/c15-12(5-6-14(16,17)18)10-4-3-9-2-1-7-19-13(20)11(9)8-10/h3-4,8,12H,1-2,5-7H2,(H,19,20).
What are the key properties of 8-(1-bromo-4,4,4-trifluorobutyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one?
8-(1-bromo-4,4,4-trifluorobutyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one has a molecular weight of 350.18 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-bromo-4,4,4-trifluorobutyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one is sourced from PubChem (CID 104526472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).