2,5-dibromo-3-[bromo-(5-fluoro-2-methoxyphenyl)methyl]thiophene

C12H8Br3FOS — CID 107964679

IUPAC2,5-dibromo-3-[bromo-(5-fluoro-2-methoxyphenyl)methyl]thiophene
SMILESCOc1ccc(F)cc1C(Br)c1cc(Br)sc1Br
InChIInChI=1S/C12H8Br3FOS/c1-17-9-3-2-6(16)4-7(9)11(14)8-5-10(13)18-12(8)15/h2-5,11H,1H3
InChIKeyLZVOKWLUIAHQHE-UHFFFAOYSA-N
MW458.97 g/mol
LogP5.91
Rot. Bonds3

About 2,5-dibromo-3-[bromo-(5-fluoro-2-methoxyphenyl)methyl]thiophene

2,5-dibromo-3-[bromo-(5-fluoro-2-methoxyphenyl)methyl]thiophene (PubChem CID 107964679) has the molecular formula C12H8Br3FOS and a molecular weight of 458.97 g/mol. Its IUPAC name is 2,5-dibromo-3-[bromo-(5-fluoro-2-methoxyphenyl)methyl]thiophene.

Molecular Properties

Compound Name2,5-dibromo-3-[bromo-(5-fluoro-2-methoxyphenyl)methyl]thiophene
PubChem CID107964679
Molecular FormulaC12H8Br3FOS
Molecular Weight458.97 g/mol
Exact Mass455.78
IUPAC Name2,5-dibromo-3-[bromo-(5-fluoro-2-methoxyphenyl)methyl]thiophene
SMILESCOc1ccc(F)cc1C(Br)c1cc(Br)sc1Br
InChIInChI=1S/C12H8Br3FOS/c1-17-9-3-2-6(16)4-7(9)11(14)8-5-10(13)18-12(8)15/h2-5,11H,1H3
InChIKeyLZVOKWLUIAHQHE-UHFFFAOYSA-N
XLogP5.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.97
LogP ≤ 55.91
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-2-[bromo-(5-bromo-2-methoxyphenyl)methyl]-4-fluorobenzene
CID 63435979
2,5-dibromo-3-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]thiophene
CID 107964666
2,5-dibromo-3-[bromo-(2,4-dimethoxyphenyl)methyl]thiophene
CID 63442769
2,5-dibromo-3-[bromo-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene
CID 107964738
3-[bromo-(5-fluoro-2-methoxyphenyl)methyl]-4-methylthiophene
CID 79807936
2-[bromo-(5-chloro-2-methoxyphenyl)methyl]-1,4-difluorobenzene
CID 63438875
2,5-dibromo-3-[bromo-(5-bromo-2-ethoxyphenyl)methyl]thiophene
CID 107964720
(2,5-dibromothiophen-3-yl)-(2-fluoro-3-methoxyphenyl)methanol
CID 114022284
5-[bromo-(5-fluoro-2-methoxyphenyl)methyl]-1,2,3-trifluorobenzene
CID 63186895
2,5-dibromo-3-[bromo-(2-bromo-4-methoxyphenyl)methyl]thiophene
CID 114021645
2-[bromo-(2-methoxyphenyl)methyl]-1,4-difluorobenzene
CID 61096891
2-[bromo-(4-fluoro-3-methylphenyl)methyl]-4-fluoro-1-methoxybenzene
CID 63441261

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-3-[bromo-(5-fluoro-2-methoxyphenyl)methyl]thiophene?
The IUPAC name of 2,5-dibromo-3-[bromo-(5-fluoro-2-methoxyphenyl)methyl]thiophene (CID 107964679) is 2,5-dibromo-3-[bromo-(5-fluoro-2-methoxyphenyl)methyl]thiophene.
What is the SMILES notation for 2,5-dibromo-3-[bromo-(5-fluoro-2-methoxyphenyl)methyl]thiophene?
The canonical SMILES for 2,5-dibromo-3-[bromo-(5-fluoro-2-methoxyphenyl)methyl]thiophene is COc1ccc(F)cc1C(Br)c1cc(Br)sc1Br.
What is the InChIKey of 2,5-dibromo-3-[bromo-(5-fluoro-2-methoxyphenyl)methyl]thiophene?
The InChIKey is LZVOKWLUIAHQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br3FOS/c1-17-9-3-2-6(16)4-7(9)11(14)8-5-10(13)18-12(8)15/h2-5,11H,1H3.
What are the key properties of 2,5-dibromo-3-[bromo-(5-fluoro-2-methoxyphenyl)methyl]thiophene?
2,5-dibromo-3-[bromo-(5-fluoro-2-methoxyphenyl)methyl]thiophene has a molecular weight of 458.97 g/mol, XLogP of 5.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-3-[bromo-(5-fluoro-2-methoxyphenyl)methyl]thiophene is sourced from PubChem (CID 107964679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).