1-[(2-bromo-3-methylphenyl)-chloromethyl]-2,5-dichloro-4-ethoxybenzene

C16H14BrCl3O — CID 107983624

IUPAC1-[(2-bromo-3-methylphenyl)-chloromethyl]-2,5-dichloro-4-ethoxybenzene
SMILESCCOc1cc(Cl)c(C(Cl)c2cccc(C)c2Br)cc1Cl
InChIInChI=1S/C16H14BrCl3O/c1-3-21-14-8-12(18)11(7-13(14)19)16(20)10-6-4-5-9(2)15(10)17/h4-8,16H,3H2,1-2H3
InChIKeyIJDJKMGZKOOQDR-UHFFFAOYSA-N
MW408.55 g/mol
LogP6.79
Rot. Bonds4

About 1-[(2-bromo-3-methylphenyl)-chloromethyl]-2,5-dichloro-4-ethoxybenzene

1-[(2-bromo-3-methylphenyl)-chloromethyl]-2,5-dichloro-4-ethoxybenzene (PubChem CID 107983624) has the molecular formula C16H14BrCl3O and a molecular weight of 408.55 g/mol. Its IUPAC name is 1-[(2-bromo-3-methylphenyl)-chloromethyl]-2,5-dichloro-4-ethoxybenzene.

Molecular Properties

Compound Name1-[(2-bromo-3-methylphenyl)-chloromethyl]-2,5-dichloro-4-ethoxybenzene
PubChem CID107983624
Molecular FormulaC16H14BrCl3O
Molecular Weight408.55 g/mol
Exact Mass405.93
IUPAC Name1-[(2-bromo-3-methylphenyl)-chloromethyl]-2,5-dichloro-4-ethoxybenzene
SMILESCCOc1cc(Cl)c(C(Cl)c2cccc(C)c2Br)cc1Cl
InChIInChI=1S/C16H14BrCl3O/c1-3-21-14-8-12(18)11(7-13(14)19)16(20)10-6-4-5-9(2)15(10)17/h4-8,16H,3H2,1-2H3
InChIKeyIJDJKMGZKOOQDR-UHFFFAOYSA-N
XLogP6.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.55
LogP ≤ 56.79
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

1-[bromo-(2-bromo-3-methylphenyl)methyl]-2,5-dichloro-4-ethoxybenzene
CID 107983627
1,4-dichloro-2-[chloro-(2-chloro-4-methylphenyl)methyl]-5-ethoxybenzene
CID 106863254
2-bromo-1-[(2-bromo-4-ethoxyphenyl)-chloromethyl]-3-methylbenzene
CID 107983600
1-(2-bromo-3-methylphenyl)-1-(2,5-dichloro-4-methoxyphenyl)-N-methylmethanamine
CID 107982118
2-bromo-1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-3-methylbenzene
CID 107983638
1-[(3-bromo-4-ethoxyphenyl)-chloromethyl]-2-chloro-3-methylbenzene
CID 104661490
2-bromo-1-[(5-bromo-2-methoxyphenyl)-chloromethyl]-3-methylbenzene
CID 107983422
1,4-dichloro-2-ethoxy-5-methylbenzene
CID 18335146
1-chloro-2-[chloro-(2-fluoro-3-methylphenyl)methyl]-4,5-dimethoxybenzene
CID 81481475
1-[(3-bromo-2-fluorophenyl)-chloromethyl]-2,5-dichloro-4-methoxybenzene
CID 107959110
3-[(2-bromo-3-methylphenyl)-chloromethyl]-1,2,4,5-tetramethylbenzene
CID 107983453
1-(1-bromo-2,2-difluoroethyl)-2,5-dichloro-4-ethoxybenzene
CID 103514645

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-3-methylphenyl)-chloromethyl]-2,5-dichloro-4-ethoxybenzene?
The IUPAC name of 1-[(2-bromo-3-methylphenyl)-chloromethyl]-2,5-dichloro-4-ethoxybenzene (CID 107983624) is 1-[(2-bromo-3-methylphenyl)-chloromethyl]-2,5-dichloro-4-ethoxybenzene.
What is the SMILES notation for 1-[(2-bromo-3-methylphenyl)-chloromethyl]-2,5-dichloro-4-ethoxybenzene?
The canonical SMILES for 1-[(2-bromo-3-methylphenyl)-chloromethyl]-2,5-dichloro-4-ethoxybenzene is CCOc1cc(Cl)c(C(Cl)c2cccc(C)c2Br)cc1Cl.
What is the InChIKey of 1-[(2-bromo-3-methylphenyl)-chloromethyl]-2,5-dichloro-4-ethoxybenzene?
The InChIKey is IJDJKMGZKOOQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrCl3O/c1-3-21-14-8-12(18)11(7-13(14)19)16(20)10-6-4-5-9(2)15(10)17/h4-8,16H,3H2,1-2H3.
What are the key properties of 1-[(2-bromo-3-methylphenyl)-chloromethyl]-2,5-dichloro-4-ethoxybenzene?
1-[(2-bromo-3-methylphenyl)-chloromethyl]-2,5-dichloro-4-ethoxybenzene has a molecular weight of 408.55 g/mol, XLogP of 6.79, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-3-methylphenyl)-chloromethyl]-2,5-dichloro-4-ethoxybenzene is sourced from PubChem (CID 107983624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).