9-bromo-4-ethyl-2-fluoro-3-methyl-5H-1-benzazepine

C13H13BrFN — CID 123204285

IUPAC9-bromo-4-ethyl-2-fluoro-3-methyl-5H-1-benzazepine
SMILESCCC1=C(C)C(F)=Nc2c(Br)cccc2C1
InChIInChI=1S/C13H13BrFN/c1-3-9-7-10-5-4-6-11(14)12(10)16-13(15)8(9)2/h4-6H,3,7H2,1-2H3
InChIKeyPRJBMSNCMPWHTD-UHFFFAOYSA-N
MW282.16 g/mol
LogP4.73
Rot. Bonds1

About 9-bromo-4-ethyl-2-fluoro-3-methyl-5H-1-benzazepine

9-bromo-4-ethyl-2-fluoro-3-methyl-5H-1-benzazepine (PubChem CID 123204285) has the molecular formula C13H13BrFN and a molecular weight of 282.16 g/mol. Its IUPAC name is 9-bromo-4-ethyl-2-fluoro-3-methyl-5H-1-benzazepine.

Molecular Properties

Compound Name9-bromo-4-ethyl-2-fluoro-3-methyl-5H-1-benzazepine
PubChem CID123204285
Molecular FormulaC13H13BrFN
Molecular Weight282.16 g/mol
Exact Mass281.02
IUPAC Name9-bromo-4-ethyl-2-fluoro-3-methyl-5H-1-benzazepine
SMILESCCC1=C(C)C(F)=Nc2c(Br)cccc2C1
InChIInChI=1S/C13H13BrFN/c1-3-9-7-10-5-4-6-11(14)12(10)16-13(15)8(9)2/h4-6H,3,7H2,1-2H3
InChIKeyPRJBMSNCMPWHTD-UHFFFAOYSA-N
XLogP4.73
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.16
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-4-ethyl-2-fluoro-3-methyl-5H-1-benzazepine?
The IUPAC name of 9-bromo-4-ethyl-2-fluoro-3-methyl-5H-1-benzazepine (CID 123204285) is 9-bromo-4-ethyl-2-fluoro-3-methyl-5H-1-benzazepine.
What is the SMILES notation for 9-bromo-4-ethyl-2-fluoro-3-methyl-5H-1-benzazepine?
The canonical SMILES for 9-bromo-4-ethyl-2-fluoro-3-methyl-5H-1-benzazepine is CCC1=C(C)C(F)=Nc2c(Br)cccc2C1.
What is the InChIKey of 9-bromo-4-ethyl-2-fluoro-3-methyl-5H-1-benzazepine?
The InChIKey is PRJBMSNCMPWHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN/c1-3-9-7-10-5-4-6-11(14)12(10)16-13(15)8(9)2/h4-6H,3,7H2,1-2H3.
What are the key properties of 9-bromo-4-ethyl-2-fluoro-3-methyl-5H-1-benzazepine?
9-bromo-4-ethyl-2-fluoro-3-methyl-5H-1-benzazepine has a molecular weight of 282.16 g/mol, XLogP of 4.73, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-4-ethyl-2-fluoro-3-methyl-5H-1-benzazepine is sourced from PubChem (CID 123204285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).