1-bromo-5-[[2-fluoro-3-(iodomethyl)phenyl]methyl]-2,4-dimethoxybenzene

C16H15BrFIO2 — CID 118518081

IUPAC1-bromo-5-[[2-fluoro-3-(iodomethyl)phenyl]methyl]-2,4-dimethoxybenzene
SMILESCOc1cc(OC)c(Cc2cccc(CI)c2F)cc1Br
InChIInChI=1S/C16H15BrFIO2/c1-20-14-8-15(21-2)13(17)7-12(14)6-10-4-3-5-11(9-19)16(10)18/h3-5,7-8H,6,9H2,1-2H3
InChIKeyDJIYZERTNDXTPR-UHFFFAOYSA-N
MW465.10 g/mol
LogP5.13
Rot. Bonds5

About 1-bromo-5-[[2-fluoro-3-(iodomethyl)phenyl]methyl]-2,4-dimethoxybenzene

1-bromo-5-[[2-fluoro-3-(iodomethyl)phenyl]methyl]-2,4-dimethoxybenzene (PubChem CID 118518081) has the molecular formula C16H15BrFIO2 and a molecular weight of 465.10 g/mol. Its IUPAC name is 1-bromo-5-[[2-fluoro-3-(iodomethyl)phenyl]methyl]-2,4-dimethoxybenzene.

Molecular Properties

Compound Name1-bromo-5-[[2-fluoro-3-(iodomethyl)phenyl]methyl]-2,4-dimethoxybenzene
PubChem CID118518081
Molecular FormulaC16H15BrFIO2
Molecular Weight465.10 g/mol
Exact Mass463.93
IUPAC Name1-bromo-5-[[2-fluoro-3-(iodomethyl)phenyl]methyl]-2,4-dimethoxybenzene
SMILESCOc1cc(OC)c(Cc2cccc(CI)c2F)cc1Br
InChIInChI=1S/C16H15BrFIO2/c1-20-14-8-15(21-2)13(17)7-12(14)6-10-4-3-5-11(9-19)16(10)18/h3-5,7-8H,6,9H2,1-2H3
InChIKeyDJIYZERTNDXTPR-UHFFFAOYSA-N
XLogP5.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.10
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4-(iodomethyl)-2,5-dimethoxybenzene
CID 64787018
1-bromo-5-ethyl-2,4-dimethoxybenzene
CID 58764118
1-benzyl-4-bromo-2,5-dimethoxybenzene
CID 90014270
5-bromo-3-[(2-fluoro-3-methoxyphenyl)methyl]-2-methoxypyridine
CID 150756751
5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl chloride
CID 24809695
5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoic acid;5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl chloride
CID 160694766
1-(2-bromo-5-fluorophenyl)-2-(2-fluoro-3-methoxyphenyl)ethanone
CID 115800218
ethyl 3-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxyphenyl]-3-oxopropanoate
CID 24809654
2-(5-bromo-2,4-dimethoxyphenyl)-1-(4-methoxyphenyl)ethanone
CID 142728271
2-fluoro-1-methoxy-3-(methoxymethyl)benzene
CID 70661160
1-bromo-2-[(2-methoxyphenyl)methyl]benzene
CID 165410095
2-(5-bromo-2-fluoro-4-methoxyphenyl)-N-methylethanamine
CID 84710711

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-[[2-fluoro-3-(iodomethyl)phenyl]methyl]-2,4-dimethoxybenzene?
The IUPAC name of 1-bromo-5-[[2-fluoro-3-(iodomethyl)phenyl]methyl]-2,4-dimethoxybenzene (CID 118518081) is 1-bromo-5-[[2-fluoro-3-(iodomethyl)phenyl]methyl]-2,4-dimethoxybenzene.
What is the SMILES notation for 1-bromo-5-[[2-fluoro-3-(iodomethyl)phenyl]methyl]-2,4-dimethoxybenzene?
The canonical SMILES for 1-bromo-5-[[2-fluoro-3-(iodomethyl)phenyl]methyl]-2,4-dimethoxybenzene is COc1cc(OC)c(Cc2cccc(CI)c2F)cc1Br.
What is the InChIKey of 1-bromo-5-[[2-fluoro-3-(iodomethyl)phenyl]methyl]-2,4-dimethoxybenzene?
The InChIKey is DJIYZERTNDXTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFIO2/c1-20-14-8-15(21-2)13(17)7-12(14)6-10-4-3-5-11(9-19)16(10)18/h3-5,7-8H,6,9H2,1-2H3.
What are the key properties of 1-bromo-5-[[2-fluoro-3-(iodomethyl)phenyl]methyl]-2,4-dimethoxybenzene?
1-bromo-5-[[2-fluoro-3-(iodomethyl)phenyl]methyl]-2,4-dimethoxybenzene has a molecular weight of 465.10 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-[[2-fluoro-3-(iodomethyl)phenyl]methyl]-2,4-dimethoxybenzene is sourced from PubChem (CID 118518081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).