2-bromo-5-[bromo-(3-bromo-4-fluorophenyl)methyl]-3-methylthiophene

C12H8Br3FS — CID 79996585

IUPAC2-bromo-5-[bromo-(3-bromo-4-fluorophenyl)methyl]-3-methylthiophene
SMILESCc1cc(C(Br)c2ccc(F)c(Br)c2)sc1Br
InChIInChI=1S/C12H8Br3FS/c1-6-4-10(17-12(6)15)11(14)7-2-3-9(16)8(13)5-7/h2-5,11H,1H3
InChIKeyDANMAWUYPSHMET-UHFFFAOYSA-N
MW442.97 g/mol
LogP6.20
Rot. Bonds2

About 2-bromo-5-[bromo-(3-bromo-4-fluorophenyl)methyl]-3-methylthiophene

2-bromo-5-[bromo-(3-bromo-4-fluorophenyl)methyl]-3-methylthiophene (PubChem CID 79996585) has the molecular formula C12H8Br3FS and a molecular weight of 442.97 g/mol. Its IUPAC name is 2-bromo-5-[bromo-(3-bromo-4-fluorophenyl)methyl]-3-methylthiophene.

Molecular Properties

Compound Name2-bromo-5-[bromo-(3-bromo-4-fluorophenyl)methyl]-3-methylthiophene
PubChem CID79996585
Molecular FormulaC12H8Br3FS
Molecular Weight442.97 g/mol
Exact Mass439.79
IUPAC Name2-bromo-5-[bromo-(3-bromo-4-fluorophenyl)methyl]-3-methylthiophene
SMILESCc1cc(C(Br)c2ccc(F)c(Br)c2)sc1Br
InChIInChI=1S/C12H8Br3FS/c1-6-4-10(17-12(6)15)11(14)7-2-3-9(16)8(13)5-7/h2-5,11H,1H3
InChIKeyDANMAWUYPSHMET-UHFFFAOYSA-N
XLogP6.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.97
LogP ≤ 56.20
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

2,3-dibromo-5-[bromo-(3,4-difluorophenyl)methyl]thiophene
CID 80534322
2-bromo-5-[bromo-(3-methoxyphenyl)methyl]-3-methylthiophene
CID 79991701
2,3-dibromo-5-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]thiophene
CID 80534570
3-bromo-5-[bromo-(3-fluoro-4-methylphenyl)methyl]-2-methylthiophene
CID 102835829
3-[bromo-(3-bromo-4-fluorophenyl)methyl]-4-methylthiophene
CID 79808350
2-[bromo-(3-bromo-4-fluorophenyl)methyl]-6-fluoro-1-benzothiophene
CID 81105092
2,5-dibromo-3-[bromo-(3-bromo-4-fluorophenyl)methyl]thiophene
CID 107958798
2-bromo-5-[bromo-(3-chloro-4-fluorophenyl)methyl]-3-chlorothiophene
CID 82879819
5-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-1,3-dimethylbenzimidazol-2-one
CID 79999604
2-bromo-5-[bromo-(2,5-dibromophenyl)methyl]-3-methylthiophene
CID 79997261
2-bromo-4-[bromo-(3-methylphenyl)methyl]-1-fluorobenzene
CID 79742867
[(5-bromo-4-methylthiophen-2-yl)-(3,4-difluorophenyl)methyl]hydrazine
CID 105304993

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[bromo-(3-bromo-4-fluorophenyl)methyl]-3-methylthiophene?
The IUPAC name of 2-bromo-5-[bromo-(3-bromo-4-fluorophenyl)methyl]-3-methylthiophene (CID 79996585) is 2-bromo-5-[bromo-(3-bromo-4-fluorophenyl)methyl]-3-methylthiophene.
What is the SMILES notation for 2-bromo-5-[bromo-(3-bromo-4-fluorophenyl)methyl]-3-methylthiophene?
The canonical SMILES for 2-bromo-5-[bromo-(3-bromo-4-fluorophenyl)methyl]-3-methylthiophene is Cc1cc(C(Br)c2ccc(F)c(Br)c2)sc1Br.
What is the InChIKey of 2-bromo-5-[bromo-(3-bromo-4-fluorophenyl)methyl]-3-methylthiophene?
The InChIKey is DANMAWUYPSHMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br3FS/c1-6-4-10(17-12(6)15)11(14)7-2-3-9(16)8(13)5-7/h2-5,11H,1H3.
What are the key properties of 2-bromo-5-[bromo-(3-bromo-4-fluorophenyl)methyl]-3-methylthiophene?
2-bromo-5-[bromo-(3-bromo-4-fluorophenyl)methyl]-3-methylthiophene has a molecular weight of 442.97 g/mol, XLogP of 6.20, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[bromo-(3-bromo-4-fluorophenyl)methyl]-3-methylthiophene is sourced from PubChem (CID 79996585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).