2,3-dibromo-5-[bromo-(2-fluoro-4-methylphenyl)methyl]thiophene

C12H8Br3FS — CID 80534660

IUPAC2,3-dibromo-5-[bromo-(2-fluoro-4-methylphenyl)methyl]thiophene
SMILESCc1ccc(C(Br)c2cc(Br)c(Br)s2)c(F)c1
InChIInChI=1S/C12H8Br3FS/c1-6-2-3-7(9(16)4-6)11(14)10-5-8(13)12(15)17-10/h2-5,11H,1H3
InChIKeyBNZBDXWFXDPOPG-UHFFFAOYSA-N
MW442.97 g/mol
LogP6.20
Rot. Bonds2

About 2,3-dibromo-5-[bromo-(2-fluoro-4-methylphenyl)methyl]thiophene

2,3-dibromo-5-[bromo-(2-fluoro-4-methylphenyl)methyl]thiophene (PubChem CID 80534660) has the molecular formula C12H8Br3FS and a molecular weight of 442.97 g/mol. Its IUPAC name is 2,3-dibromo-5-[bromo-(2-fluoro-4-methylphenyl)methyl]thiophene.

Molecular Properties

Compound Name2,3-dibromo-5-[bromo-(2-fluoro-4-methylphenyl)methyl]thiophene
PubChem CID80534660
Molecular FormulaC12H8Br3FS
Molecular Weight442.97 g/mol
Exact Mass439.79
IUPAC Name2,3-dibromo-5-[bromo-(2-fluoro-4-methylphenyl)methyl]thiophene
SMILESCc1ccc(C(Br)c2cc(Br)c(Br)s2)c(F)c1
InChIInChI=1S/C12H8Br3FS/c1-6-2-3-7(9(16)4-6)11(14)10-5-8(13)12(15)17-10/h2-5,11H,1H3
InChIKeyBNZBDXWFXDPOPG-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

3-bromo-5-[bromo-(2-fluoro-4-methylphenyl)methyl]-2-methylthiophene
CID 102835836
(4,5-dibromothiophen-2-yl)-(2-fluoro-4-methylphenyl)methanamine
CID 80533099
2,3-dibromo-5-[bromo-(2-fluorophenyl)methyl]thiophene
CID 80534470
3-bromo-5-[bromo-(4-bromo-2-fluorophenyl)methyl]-2-methylthiophene
CID 102835926
1,4-dibromo-2-[bromo-(2-fluoro-4-methylphenyl)methyl]-5-methylbenzene
CID 81470622
(4-bromo-5-methylthiophen-2-yl)-(2-fluoro-4-methylphenyl)methanamine
CID 102827122
[(4,5-dibromothiophen-2-yl)-(2-fluoro-5-methylphenyl)methyl]hydrazine
CID 105302870
3-bromo-5-[bromo-(4-bromo-2-fluorophenyl)methyl]-2-chlorothiophene
CID 102836918
3-bromo-5-[bromo-(2-bromo-4-methylphenyl)methyl]-2-chlorothiophene
CID 102836721
2,3-dibromo-5-[bromo-(2-bromo-4-methoxyphenyl)methyl]thiophene
CID 80538746
2,3-dibromo-5-[bromo-(2-bromo-3-methylphenyl)methyl]thiophene
CID 107983607
2-bromo-5-[bromo-(2-chloro-4-methylphenyl)methyl]-3-chlorothiophene
CID 106863221

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-5-[bromo-(2-fluoro-4-methylphenyl)methyl]thiophene?
The IUPAC name of 2,3-dibromo-5-[bromo-(2-fluoro-4-methylphenyl)methyl]thiophene (CID 80534660) is 2,3-dibromo-5-[bromo-(2-fluoro-4-methylphenyl)methyl]thiophene.
What is the SMILES notation for 2,3-dibromo-5-[bromo-(2-fluoro-4-methylphenyl)methyl]thiophene?
The canonical SMILES for 2,3-dibromo-5-[bromo-(2-fluoro-4-methylphenyl)methyl]thiophene is Cc1ccc(C(Br)c2cc(Br)c(Br)s2)c(F)c1.
What is the InChIKey of 2,3-dibromo-5-[bromo-(2-fluoro-4-methylphenyl)methyl]thiophene?
The InChIKey is BNZBDXWFXDPOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br3FS/c1-6-2-3-7(9(16)4-6)11(14)10-5-8(13)12(15)17-10/h2-5,11H,1H3.
What are the key properties of 2,3-dibromo-5-[bromo-(2-fluoro-4-methylphenyl)methyl]thiophene?
2,3-dibromo-5-[bromo-(2-fluoro-4-methylphenyl)methyl]thiophene 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 2,3-dibromo-5-[bromo-(2-fluoro-4-methylphenyl)methyl]thiophene is sourced from PubChem (CID 80534660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).