1-[(3-bromo-4-ethoxyphenyl)-chloromethyl]-2-chloro-3-methylbenzene

C16H15BrCl2O — CID 104661490

IUPAC1-[(3-bromo-4-ethoxyphenyl)-chloromethyl]-2-chloro-3-methylbenzene
SMILESCCOc1ccc(C(Cl)c2cccc(C)c2Cl)cc1Br
InChIInChI=1S/C16H15BrCl2O/c1-3-20-14-8-7-11(9-13(14)17)16(19)12-6-4-5-10(2)15(12)18/h4-9,16H,3H2,1-2H3
InChIKeyWLUFIOBRIYKMHK-UHFFFAOYSA-N
MW374.11 g/mol
LogP6.14
Rot. Bonds4

About 1-[(3-bromo-4-ethoxyphenyl)-chloromethyl]-2-chloro-3-methylbenzene

1-[(3-bromo-4-ethoxyphenyl)-chloromethyl]-2-chloro-3-methylbenzene (PubChem CID 104661490) has the molecular formula C16H15BrCl2O and a molecular weight of 374.11 g/mol. Its IUPAC name is 1-[(3-bromo-4-ethoxyphenyl)-chloromethyl]-2-chloro-3-methylbenzene.

Molecular Properties

Compound Name1-[(3-bromo-4-ethoxyphenyl)-chloromethyl]-2-chloro-3-methylbenzene
PubChem CID104661490
Molecular FormulaC16H15BrCl2O
Molecular Weight374.11 g/mol
Exact Mass371.97
IUPAC Name1-[(3-bromo-4-ethoxyphenyl)-chloromethyl]-2-chloro-3-methylbenzene
SMILESCCOc1ccc(C(Cl)c2cccc(C)c2Cl)cc1Br
InChIInChI=1S/C16H15BrCl2O/c1-3-20-14-8-7-11(9-13(14)17)16(19)12-6-4-5-10(2)15(12)18/h4-9,16H,3H2,1-2H3
InChIKeyWLUFIOBRIYKMHK-UHFFFAOYSA-N
XLogP6.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.11
LogP ≤ 56.14
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

2-bromo-4-[chloro-(3-chlorophenyl)methyl]-1-ethoxybenzene
CID 104661483
2-bromo-1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-3-methylbenzene
CID 107983638
2-bromo-4-[chloro-(2-fluoro-5-methylphenyl)methyl]-1-ethoxybenzene
CID 104661476
2-bromo-4-(1-chloroethyl)-1-ethoxybenzene
CID 104661534
2-bromo-4-[chloro-(4-fluorophenyl)methyl]-1-ethoxybenzene
CID 104661595
2-bromo-4-[chloro-(2-fluoro-6-methoxyphenyl)methyl]-1-ethoxybenzene
CID 104661629
2-bromo-4-[1-chloro-2-(3-methylphenyl)ethyl]-1-ethoxybenzene
CID 104661522
2-bromo-4-[bromo-(3,4-dimethylphenyl)methyl]-1-ethoxybenzene
CID 104661680
2-bromo-4-(1-chlorobutyl)-1-ethoxybenzene
CID 104661505
1-[(2-bromo-3-methylphenyl)-chloromethyl]-2,5-dichloro-4-ethoxybenzene
CID 107983624
2-bromo-4-(1-bromoethyl)-1-ethoxybenzene
CID 104661738
1,2-dichloro-3-[chloro-(2-ethoxy-5-methylphenyl)methyl]benzene
CID 63443873

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-ethoxyphenyl)-chloromethyl]-2-chloro-3-methylbenzene?
The IUPAC name of 1-[(3-bromo-4-ethoxyphenyl)-chloromethyl]-2-chloro-3-methylbenzene (CID 104661490) is 1-[(3-bromo-4-ethoxyphenyl)-chloromethyl]-2-chloro-3-methylbenzene.
What is the SMILES notation for 1-[(3-bromo-4-ethoxyphenyl)-chloromethyl]-2-chloro-3-methylbenzene?
The canonical SMILES for 1-[(3-bromo-4-ethoxyphenyl)-chloromethyl]-2-chloro-3-methylbenzene is CCOc1ccc(C(Cl)c2cccc(C)c2Cl)cc1Br.
What is the InChIKey of 1-[(3-bromo-4-ethoxyphenyl)-chloromethyl]-2-chloro-3-methylbenzene?
The InChIKey is WLUFIOBRIYKMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrCl2O/c1-3-20-14-8-7-11(9-13(14)17)16(19)12-6-4-5-10(2)15(12)18/h4-9,16H,3H2,1-2H3.
What are the key properties of 1-[(3-bromo-4-ethoxyphenyl)-chloromethyl]-2-chloro-3-methylbenzene?
1-[(3-bromo-4-ethoxyphenyl)-chloromethyl]-2-chloro-3-methylbenzene has a molecular weight of 374.11 g/mol, XLogP of 6.14, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-ethoxyphenyl)-chloromethyl]-2-chloro-3-methylbenzene is sourced from PubChem (CID 104661490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).