1-[bromo-(4-methylphenyl)methyl]-2-chloro-4-methoxybenzene

C15H14BrClO — CID 55197646

IUPAC1-[bromo-(4-methylphenyl)methyl]-2-chloro-4-methoxybenzene
SMILESCOc1ccc(C(Br)c2ccc(C)cc2)c(Cl)c1
InChIInChI=1S/C15H14BrClO/c1-10-3-5-11(6-4-10)15(16)13-8-7-12(18-2)9-14(13)17/h3-9,15H,1-2H3
InChIKeyXFNCABNBXAWXGY-UHFFFAOYSA-N
MW325.63 g/mol
LogP5.14
Rot. Bonds3

About 1-[bromo-(4-methylphenyl)methyl]-2-chloro-4-methoxybenzene

1-[bromo-(4-methylphenyl)methyl]-2-chloro-4-methoxybenzene (PubChem CID 55197646) has the molecular formula C15H14BrClO and a molecular weight of 325.63 g/mol. Its IUPAC name is 1-[bromo-(4-methylphenyl)methyl]-2-chloro-4-methoxybenzene.

Molecular Properties

Compound Name1-[bromo-(4-methylphenyl)methyl]-2-chloro-4-methoxybenzene
PubChem CID55197646
Molecular FormulaC15H14BrClO
Molecular Weight325.63 g/mol
Exact Mass323.99
IUPAC Name1-[bromo-(4-methylphenyl)methyl]-2-chloro-4-methoxybenzene
SMILESCOc1ccc(C(Br)c2ccc(C)cc2)c(Cl)c1
InChIInChI=1S/C15H14BrClO/c1-10-3-5-11(6-4-10)15(16)13-8-7-12(18-2)9-14(13)17/h3-9,15H,1-2H3
InChIKeyXFNCABNBXAWXGY-UHFFFAOYSA-N
XLogP5.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.63
LogP ≤ 55.14
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

1-[bromo-(4-fluoro-3-methylphenyl)methyl]-2-chloro-4-methoxybenzene
CID 63442538
1-[bromo-(2,5-dimethylphenyl)methyl]-2-chloro-4-methoxybenzene
CID 63443615
1-[bromo-(3,4-difluorophenyl)methyl]-2-chloro-4-methoxybenzene
CID 63443486
3-[bromo-(2-chloro-4-methoxyphenyl)methyl]thiophene
CID 61098604
1-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-2-chloro-4-methoxybenzene
CID 63443237
2-bromo-4-[bromo-(2-chloro-4-methoxyphenyl)methyl]thiophene
CID 107964733
1-[bromo-(2,5-dimethoxyphenyl)methyl]-2-chloro-4-methylbenzene
CID 106863008
1-[bromo-(4-methoxyphenyl)methyl]-4-methylbenzene
CID 51340411
1-[bromo-(3,4-dichlorophenyl)methyl]-4-methoxy-2-methylbenzene
CID 63438789
1-[bromo-(5-bromo-2-methylphenyl)methyl]-2-chloro-4-methoxybenzene
CID 65311705
1-[bromo-(4-methoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477582
1-[bromo-(4-fluorophenyl)methyl]-2-chloro-4-methylbenzene
CID 106862999

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(4-methylphenyl)methyl]-2-chloro-4-methoxybenzene?
The IUPAC name of 1-[bromo-(4-methylphenyl)methyl]-2-chloro-4-methoxybenzene (CID 55197646) is 1-[bromo-(4-methylphenyl)methyl]-2-chloro-4-methoxybenzene.
What is the SMILES notation for 1-[bromo-(4-methylphenyl)methyl]-2-chloro-4-methoxybenzene?
The canonical SMILES for 1-[bromo-(4-methylphenyl)methyl]-2-chloro-4-methoxybenzene is COc1ccc(C(Br)c2ccc(C)cc2)c(Cl)c1.
What is the InChIKey of 1-[bromo-(4-methylphenyl)methyl]-2-chloro-4-methoxybenzene?
The InChIKey is XFNCABNBXAWXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClO/c1-10-3-5-11(6-4-10)15(16)13-8-7-12(18-2)9-14(13)17/h3-9,15H,1-2H3.
What are the key properties of 1-[bromo-(4-methylphenyl)methyl]-2-chloro-4-methoxybenzene?
1-[bromo-(4-methylphenyl)methyl]-2-chloro-4-methoxybenzene has a molecular weight of 325.63 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(4-methylphenyl)methyl]-2-chloro-4-methoxybenzene is sourced from PubChem (CID 55197646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).