1-[(2-bromo-4-methoxyphenyl)-chloromethyl]-3-chloro-5-methylbenzene

C15H13BrCl2O — CID 81324400

IUPAC1-[(2-bromo-4-methoxyphenyl)-chloromethyl]-3-chloro-5-methylbenzene
SMILESCOc1ccc(C(Cl)c2cc(C)cc(Cl)c2)c(Br)c1
InChIInChI=1S/C15H13BrCl2O/c1-9-5-10(7-11(17)6-9)15(18)13-4-3-12(19-2)8-14(13)16/h3-8,15H,1-2H3
InChIKeyBMBKDXVHKXSLMV-UHFFFAOYSA-N
MW360.08 g/mol
LogP5.75
Rot. Bonds3

About 1-[(2-bromo-4-methoxyphenyl)-chloromethyl]-3-chloro-5-methylbenzene

1-[(2-bromo-4-methoxyphenyl)-chloromethyl]-3-chloro-5-methylbenzene (PubChem CID 81324400) has the molecular formula C15H13BrCl2O and a molecular weight of 360.08 g/mol. Its IUPAC name is 1-[(2-bromo-4-methoxyphenyl)-chloromethyl]-3-chloro-5-methylbenzene.

Molecular Properties

Compound Name1-[(2-bromo-4-methoxyphenyl)-chloromethyl]-3-chloro-5-methylbenzene
PubChem CID81324400
Molecular FormulaC15H13BrCl2O
Molecular Weight360.08 g/mol
Exact Mass357.95
IUPAC Name1-[(2-bromo-4-methoxyphenyl)-chloromethyl]-3-chloro-5-methylbenzene
SMILESCOc1ccc(C(Cl)c2cc(C)cc(Cl)c2)c(Br)c1
InChIInChI=1S/C15H13BrCl2O/c1-9-5-10(7-11(17)6-9)15(18)13-4-3-12(19-2)8-14(13)16/h3-8,15H,1-2H3
InChIKeyBMBKDXVHKXSLMV-UHFFFAOYSA-N
XLogP5.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.08
LogP ≤ 55.75
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-(3-chloro-5-methylphenyl)methyl]-2,4-dimethoxybenzene
CID 81324228
1-[bromo-(3-chloro-5-methylphenyl)methyl]-2-fluoro-4-methoxybenzene
CID 81324965
1-bromo-3-[(2-bromo-4-ethoxyphenyl)-chloromethyl]-5-chlorobenzene
CID 107959022
2-bromo-1-[chloro-(2-fluoro-5-methylphenyl)methyl]-4-methoxybenzene
CID 55198729
1-[(3-bromo-4-methoxyphenyl)-chloromethyl]-3-chloro-5-methylbenzene
CID 81325192
1-[bromo-(4-methoxyphenyl)methyl]-3-chloro-5-methylbenzene
CID 81324402
1-[(2-bromo-4-chlorophenyl)-chloromethyl]-2,4-dimethoxybenzene
CID 107991463
1-(3-chloro-5-methylphenyl)-1-(4-methoxy-2-methylphenyl)-N-methylmethanamine
CID 81323002
2-bromo-1-[(5-bromo-2-chlorophenyl)-chloromethyl]-4-methoxybenzene
CID 55197776
[2-(2-bromo-5-methoxyphenyl)-1-(3-chloro-5-methylphenyl)ethyl]hydrazine
CID 105309443
N-[(2-chloro-4-methoxyphenyl)-(3-chloro-5-methylphenyl)methyl]ethanamine
CID 81315884
5-bromo-6-[chloro-(3-chloro-5-methylphenyl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 81316473

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4-methoxyphenyl)-chloromethyl]-3-chloro-5-methylbenzene?
The IUPAC name of 1-[(2-bromo-4-methoxyphenyl)-chloromethyl]-3-chloro-5-methylbenzene (CID 81324400) is 1-[(2-bromo-4-methoxyphenyl)-chloromethyl]-3-chloro-5-methylbenzene.
What is the SMILES notation for 1-[(2-bromo-4-methoxyphenyl)-chloromethyl]-3-chloro-5-methylbenzene?
The canonical SMILES for 1-[(2-bromo-4-methoxyphenyl)-chloromethyl]-3-chloro-5-methylbenzene is COc1ccc(C(Cl)c2cc(C)cc(Cl)c2)c(Br)c1.
What is the InChIKey of 1-[(2-bromo-4-methoxyphenyl)-chloromethyl]-3-chloro-5-methylbenzene?
The InChIKey is BMBKDXVHKXSLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrCl2O/c1-9-5-10(7-11(17)6-9)15(18)13-4-3-12(19-2)8-14(13)16/h3-8,15H,1-2H3.
What are the key properties of 1-[(2-bromo-4-methoxyphenyl)-chloromethyl]-3-chloro-5-methylbenzene?
1-[(2-bromo-4-methoxyphenyl)-chloromethyl]-3-chloro-5-methylbenzene has a molecular weight of 360.08 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4-methoxyphenyl)-chloromethyl]-3-chloro-5-methylbenzene is sourced from PubChem (CID 81324400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).