1-[bromo-(3-chloro-2-methylphenyl)methyl]-3-chloro-2,4-dimethoxybenzene

C16H15BrCl2O2 — CID 107099391

IUPAC1-[bromo-(3-chloro-2-methylphenyl)methyl]-3-chloro-2,4-dimethoxybenzene
SMILESCOc1ccc(C(Br)c2cccc(Cl)c2C)c(OC)c1Cl
InChIInChI=1S/C16H15BrCl2O2/c1-9-10(5-4-6-12(9)18)14(17)11-7-8-13(20-2)15(19)16(11)21-3/h4-8,14H,1-3H3
InChIKeyRVGZMPICKGOQMQ-UHFFFAOYSA-N
MW390.10 g/mol
LogP5.80
Rot. Bonds4

About 1-[bromo-(3-chloro-2-methylphenyl)methyl]-3-chloro-2,4-dimethoxybenzene

1-[bromo-(3-chloro-2-methylphenyl)methyl]-3-chloro-2,4-dimethoxybenzene (PubChem CID 107099391) has the molecular formula C16H15BrCl2O2 and a molecular weight of 390.10 g/mol. Its IUPAC name is 1-[bromo-(3-chloro-2-methylphenyl)methyl]-3-chloro-2,4-dimethoxybenzene.

Molecular Properties

Compound Name1-[bromo-(3-chloro-2-methylphenyl)methyl]-3-chloro-2,4-dimethoxybenzene
PubChem CID107099391
Molecular FormulaC16H15BrCl2O2
Molecular Weight390.10 g/mol
Exact Mass387.96
IUPAC Name1-[bromo-(3-chloro-2-methylphenyl)methyl]-3-chloro-2,4-dimethoxybenzene
SMILESCOc1ccc(C(Br)c2cccc(Cl)c2C)c(OC)c1Cl
InChIInChI=1S/C16H15BrCl2O2/c1-9-10(5-4-6-12(9)18)14(17)11-7-8-13(20-2)15(19)16(11)21-3/h4-8,14H,1-3H3
InChIKeyRVGZMPICKGOQMQ-UHFFFAOYSA-N
XLogP5.80
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.10
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[bromo-(3-bromo-2-fluorophenyl)methyl]-3-chloro-2,4-dimethoxybenzene
CID 107959177
1-bromo-3-[bromo-(3-chloro-2-methylphenyl)methyl]-4-methoxy-2,5-dimethylbenzene
CID 107099369
(5-bromo-2-methoxyphenyl)-(3-chloro-2-methylphenyl)methanamine
CID 107096345
1-[bromo-(3-bromo-5-chlorophenyl)methyl]-3-chloro-2,4-dimethoxybenzene
CID 107959180
1,4-dibromo-2-[bromo-(3-chloro-2-methylphenyl)methyl]benzene
CID 107099130
1-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2,3-dichlorobenzene
CID 63439370
1-(1-bromoethyl)-2-chloro-3,4-dimethoxybenzene
CID 174509995
1-[chloro-(3-chloro-2-methylphenyl)methyl]-2-fluoro-4,5-dimethoxybenzene
CID 107099241
(3-chloro-2,4-dimethoxyphenyl)-(2,4-dibromophenyl)methanamine
CID 107950937
1-[bromo-(3-chloro-2-methylphenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene
CID 107099330
(4-bromo-2,5-dimethoxyphenyl)-(3-chloro-2-methylphenyl)methanol
CID 107098959
1-[bromo-(5-bromo-2-methoxyphenyl)methyl]-2-chloro-3-fluorobenzene
CID 81461531

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(3-chloro-2-methylphenyl)methyl]-3-chloro-2,4-dimethoxybenzene?
The IUPAC name of 1-[bromo-(3-chloro-2-methylphenyl)methyl]-3-chloro-2,4-dimethoxybenzene (CID 107099391) is 1-[bromo-(3-chloro-2-methylphenyl)methyl]-3-chloro-2,4-dimethoxybenzene.
What is the SMILES notation for 1-[bromo-(3-chloro-2-methylphenyl)methyl]-3-chloro-2,4-dimethoxybenzene?
The canonical SMILES for 1-[bromo-(3-chloro-2-methylphenyl)methyl]-3-chloro-2,4-dimethoxybenzene is COc1ccc(C(Br)c2cccc(Cl)c2C)c(OC)c1Cl.
What is the InChIKey of 1-[bromo-(3-chloro-2-methylphenyl)methyl]-3-chloro-2,4-dimethoxybenzene?
The InChIKey is RVGZMPICKGOQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrCl2O2/c1-9-10(5-4-6-12(9)18)14(17)11-7-8-13(20-2)15(19)16(11)21-3/h4-8,14H,1-3H3.
What are the key properties of 1-[bromo-(3-chloro-2-methylphenyl)methyl]-3-chloro-2,4-dimethoxybenzene?
1-[bromo-(3-chloro-2-methylphenyl)methyl]-3-chloro-2,4-dimethoxybenzene has a molecular weight of 390.10 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(3-chloro-2-methylphenyl)methyl]-3-chloro-2,4-dimethoxybenzene is sourced from PubChem (CID 107099391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).