1-bromo-2-[bromo-(4-methoxy-2-methylphenyl)methyl]-3-fluorobenzene

C15H13Br2FO — CID 114560622

IUPAC1-bromo-2-[bromo-(4-methoxy-2-methylphenyl)methyl]-3-fluorobenzene
SMILESCOc1ccc(C(Br)c2c(F)cccc2Br)c(C)c1
InChIInChI=1S/C15H13Br2FO/c1-9-8-10(19-2)6-7-11(9)15(17)14-12(16)4-3-5-13(14)18/h3-8,15H,1-2H3
InChIKeyGDZNRHPJXLLJKV-UHFFFAOYSA-N
MW388.07 g/mol
LogP5.39
Rot. Bonds3

About 1-bromo-2-[bromo-(4-methoxy-2-methylphenyl)methyl]-3-fluorobenzene

1-bromo-2-[bromo-(4-methoxy-2-methylphenyl)methyl]-3-fluorobenzene (PubChem CID 114560622) has the molecular formula C15H13Br2FO and a molecular weight of 388.07 g/mol. Its IUPAC name is 1-bromo-2-[bromo-(4-methoxy-2-methylphenyl)methyl]-3-fluorobenzene.

Molecular Properties

Compound Name1-bromo-2-[bromo-(4-methoxy-2-methylphenyl)methyl]-3-fluorobenzene
PubChem CID114560622
Molecular FormulaC15H13Br2FO
Molecular Weight388.07 g/mol
Exact Mass385.93
IUPAC Name1-bromo-2-[bromo-(4-methoxy-2-methylphenyl)methyl]-3-fluorobenzene
SMILESCOc1ccc(C(Br)c2c(F)cccc2Br)c(C)c1
InChIInChI=1S/C15H13Br2FO/c1-9-8-10(19-2)6-7-11(9)15(17)14-12(16)4-3-5-13(14)18/h3-8,15H,1-2H3
InChIKeyGDZNRHPJXLLJKV-UHFFFAOYSA-N
XLogP5.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.07
LogP ≤ 55.39
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-1-[bromo-(2-fluoro-6-methoxyphenyl)methyl]-4-methoxybenzene
CID 65433099
1-bromo-2-[bromo-(2-bromo-4-ethoxyphenyl)methyl]-3-fluorobenzene
CID 114560713
2,4-dibromo-1-[bromo-(4-methoxy-2-methylphenyl)methyl]benzene
CID 107958215
1-[bromo-(3-chloro-2-fluorophenyl)methyl]-4-methoxy-2-methylbenzene
CID 81267470
(2-fluoro-6-methoxyphenyl)-(4-methoxy-2-methylphenyl)methanol
CID 65433478
2-[bromo-(2-bromo-6-fluorophenyl)methyl]-1,3,5-trimethylbenzene
CID 114560632
1-[bromo-(3-methylphenyl)methyl]-4-methoxy-2-methylbenzene
CID 63438702
1-bromo-5-[bromo-(2,6-difluorophenyl)methyl]-2-fluoro-4-methoxybenzene
CID 103396481
1-[bromo-(4-fluoro-3-methoxyphenyl)methyl]-4-methoxy-2-methylbenzene
CID 81284508
1-bromo-2-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-3-fluorobenzene
CID 114560660
N-[(2-bromo-6-fluorophenyl)-(2-chloro-4-methoxyphenyl)methyl]ethanamine
CID 114558976
[(2-bromo-6-fluorophenyl)-(2,5-dimethoxyphenyl)methyl]hydrazine
CID 105280478

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[bromo-(4-methoxy-2-methylphenyl)methyl]-3-fluorobenzene?
The IUPAC name of 1-bromo-2-[bromo-(4-methoxy-2-methylphenyl)methyl]-3-fluorobenzene (CID 114560622) is 1-bromo-2-[bromo-(4-methoxy-2-methylphenyl)methyl]-3-fluorobenzene.
What is the SMILES notation for 1-bromo-2-[bromo-(4-methoxy-2-methylphenyl)methyl]-3-fluorobenzene?
The canonical SMILES for 1-bromo-2-[bromo-(4-methoxy-2-methylphenyl)methyl]-3-fluorobenzene is COc1ccc(C(Br)c2c(F)cccc2Br)c(C)c1.
What is the InChIKey of 1-bromo-2-[bromo-(4-methoxy-2-methylphenyl)methyl]-3-fluorobenzene?
The InChIKey is GDZNRHPJXLLJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2FO/c1-9-8-10(19-2)6-7-11(9)15(17)14-12(16)4-3-5-13(14)18/h3-8,15H,1-2H3.
What are the key properties of 1-bromo-2-[bromo-(4-methoxy-2-methylphenyl)methyl]-3-fluorobenzene?
1-bromo-2-[bromo-(4-methoxy-2-methylphenyl)methyl]-3-fluorobenzene has a molecular weight of 388.07 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[bromo-(4-methoxy-2-methylphenyl)methyl]-3-fluorobenzene is sourced from PubChem (CID 114560622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).