8-bromo-2-chloro-3-(chloromethyl)-9-fluoro-4-methyl-5,6-dihydro-1-benzazocine

C13H11BrCl2FN — CID 91538075

IUPAC8-bromo-2-chloro-3-(chloromethyl)-9-fluoro-4-methyl-5,6-dihydro-1-benzazocine
SMILESCC1=C(CCl)/C(Cl)=N\c2cc(F)c(Br)cc2CC1
InChIInChI=1S/C13H11BrCl2FN/c1-7-2-3-8-4-10(14)11(17)5-12(8)18-13(16)9(7)6-15/h4-5H,2-3,6H2,1H3/b9-7?,18-13+
InChIKeyNWDAOVLTGBJIDI-ALSBKCRRSA-N
MW351.05 g/mol
LogP5.36
Rot. Bonds1

About 8-bromo-2-chloro-3-(chloromethyl)-9-fluoro-4-methyl-5,6-dihydro-1-benzazocine

8-bromo-2-chloro-3-(chloromethyl)-9-fluoro-4-methyl-5,6-dihydro-1-benzazocine (PubChem CID 91538075) has the molecular formula C13H11BrCl2FN and a molecular weight of 351.05 g/mol. Its IUPAC name is 8-bromo-2-chloro-3-(chloromethyl)-9-fluoro-4-methyl-5,6-dihydro-1-benzazocine.

Molecular Properties

Compound Name8-bromo-2-chloro-3-(chloromethyl)-9-fluoro-4-methyl-5,6-dihydro-1-benzazocine
PubChem CID91538075
Molecular FormulaC13H11BrCl2FN
Molecular Weight351.05 g/mol
Exact Mass348.94
IUPAC Name8-bromo-2-chloro-3-(chloromethyl)-9-fluoro-4-methyl-5,6-dihydro-1-benzazocine
SMILESCC1=C(CCl)/C(Cl)=N\c2cc(F)c(Br)cc2CC1
InChIInChI=1S/C13H11BrCl2FN/c1-7-2-3-8-4-10(14)11(17)5-12(8)18-13(16)9(7)6-15/h4-5H,2-3,6H2,1H3/b9-7?,18-13+
InChIKeyNWDAOVLTGBJIDI-ALSBKCRRSA-N
XLogP5.36
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.05
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-phenyl)-2-fluoro-benzimidoyl chloride
CID 86241240
2-Chloro-3-(1-chloroethyl)-8,9-difluoro-4-methyl-5,6-dihydro-1-benzazocine
CID 90754480
2-Chloro-3-(chloromethyl)-8,9-difluoro-4-methyl-5,6-dihydro-1-benzazocine
CID 123322355
N-(4-bromo-5-fluoro-2-methylphenyl)-5-methyloctan-4-imine
CID 126554917
N-(4-bromo-5-fluoro-2-methylphenyl)octan-4-imine
CID 126555059
N-(4-bromo-5-fluoro-2-methylphenyl)-5-[2-(2-chloropropyl)phenyl]-3-methylpentan-2-imine
CID 126556441
N-(4-bromo-2-prop-1-en-2-ylphenyl)-3-(4-fluorophenyl)propanimidoyl chloride
CID 146259735
6-bromo-5-fluoro-1H-carbazole
CID 151318159
N-[4-bromo-2-(1-chloroethenyl)-6-fluorophenyl]-3-methylpentan-2-imine
CID 154932995
N-[4-bromo-2-(1-chloroethenyl)-3-fluorophenyl]methanimine
CID 176955169
4-Bromo-5-fluoro-2-methylphenylisothiocyanate
CID 39058239
2-bromo-N-(4-bromo-2-methylphenyl)-2,2-difluoroethanimidoyl chloride
CID 101741478

Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-chloro-3-(chloromethyl)-9-fluoro-4-methyl-5,6-dihydro-1-benzazocine?
The IUPAC name of 8-bromo-2-chloro-3-(chloromethyl)-9-fluoro-4-methyl-5,6-dihydro-1-benzazocine (CID 91538075) is 8-bromo-2-chloro-3-(chloromethyl)-9-fluoro-4-methyl-5,6-dihydro-1-benzazocine.
What is the SMILES notation for 8-bromo-2-chloro-3-(chloromethyl)-9-fluoro-4-methyl-5,6-dihydro-1-benzazocine?
The canonical SMILES for 8-bromo-2-chloro-3-(chloromethyl)-9-fluoro-4-methyl-5,6-dihydro-1-benzazocine is CC1=C(CCl)/C(Cl)=N\c2cc(F)c(Br)cc2CC1.
What is the InChIKey of 8-bromo-2-chloro-3-(chloromethyl)-9-fluoro-4-methyl-5,6-dihydro-1-benzazocine?
The InChIKey is NWDAOVLTGBJIDI-ALSBKCRRSA-N. The full InChI is InChI=1S/C13H11BrCl2FN/c1-7-2-3-8-4-10(14)11(17)5-12(8)18-13(16)9(7)6-15/h4-5H,2-3,6H2,1H3/b9-7?,18-13+.
What are the key properties of 8-bromo-2-chloro-3-(chloromethyl)-9-fluoro-4-methyl-5,6-dihydro-1-benzazocine?
8-bromo-2-chloro-3-(chloromethyl)-9-fluoro-4-methyl-5,6-dihydro-1-benzazocine has a molecular weight of 351.05 g/mol, XLogP of 5.36, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-chloro-3-(chloromethyl)-9-fluoro-4-methyl-5,6-dihydro-1-benzazocine is sourced from PubChem (CID 91538075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).