3-bromo-5-[bromo-(2,6-difluoro-3-methylphenyl)methyl]-2-methylthiophene

C13H10Br2F2S — CID 102835742

IUPAC3-bromo-5-[bromo-(2,6-difluoro-3-methylphenyl)methyl]-2-methylthiophene
SMILESCc1ccc(F)c(C(Br)c2cc(Br)c(C)s2)c1F
InChIInChI=1S/C13H10Br2F2S/c1-6-3-4-9(16)11(13(6)17)12(15)10-5-8(14)7(2)18-10/h3-5,12H,1-2H3
InChIKeyOUXTXFWCLWGXPL-UHFFFAOYSA-N
MW396.09 g/mol
LogP5.89
Rot. Bonds2

About 3-bromo-5-[bromo-(2,6-difluoro-3-methylphenyl)methyl]-2-methylthiophene

3-bromo-5-[bromo-(2,6-difluoro-3-methylphenyl)methyl]-2-methylthiophene (PubChem CID 102835742) has the molecular formula C13H10Br2F2S and a molecular weight of 396.09 g/mol. Its IUPAC name is 3-bromo-5-[bromo-(2,6-difluoro-3-methylphenyl)methyl]-2-methylthiophene.

Molecular Properties

Compound Name3-bromo-5-[bromo-(2,6-difluoro-3-methylphenyl)methyl]-2-methylthiophene
PubChem CID102835742
Molecular FormulaC13H10Br2F2S
Molecular Weight396.09 g/mol
Exact Mass393.88
IUPAC Name3-bromo-5-[bromo-(2,6-difluoro-3-methylphenyl)methyl]-2-methylthiophene
SMILESCc1ccc(F)c(C(Br)c2cc(Br)c(C)s2)c1F
InChIInChI=1S/C13H10Br2F2S/c1-6-3-4-9(16)11(13(6)17)12(15)10-5-8(14)7(2)18-10/h3-5,12H,1-2H3
InChIKeyOUXTXFWCLWGXPL-UHFFFAOYSA-N
XLogP5.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.09
LogP ≤ 55.89
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-(3-fluoro-4-methylphenyl)methyl]-2-methylthiophene
CID 102835829
3-bromo-5-[bromo-(3,4,5-trifluorophenyl)methyl]-2-methylthiophene
CID 102835931
(3-bromo-2,6-difluorophenyl)-(4-bromo-5-methylthiophen-2-yl)methanol
CID 106941526
3-bromo-5-[bromo-(4-bromo-2-fluorophenyl)methyl]-2-methylthiophene
CID 102835926
3-bromo-5-[bromo-(2-fluoro-4-methylphenyl)methyl]-2-methylthiophene
CID 102835836
2-[bromo-(2,6-difluoro-3-methylphenyl)methyl]-3,5-dimethylthiophene
CID 82816050
(4-bromo-5-methylthiophen-2-yl)-(4-fluoro-3-methylphenyl)methanamine
CID 102827103
3-bromo-5-[bromo-(4-bromo-3-methylphenyl)methyl]-2-methylthiophene
CID 102835790
(4-bromo-5-methylthiophen-2-yl)-(2,3-difluoro-4-methylphenyl)methanol
CID 107512420
3-bromo-5-[bromo-(3-methylthiophen-2-yl)methyl]-2-methylthiophene
CID 102835807
3-bromo-5-[bromo-(3-methoxy-4-methylphenyl)methyl]-2-methylthiophene
CID 102835860
3-bromo-5-[chloro-(3-fluoro-4-methylphenyl)methyl]-2-methylthiophene
CID 102835325

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[bromo-(2,6-difluoro-3-methylphenyl)methyl]-2-methylthiophene?
The IUPAC name of 3-bromo-5-[bromo-(2,6-difluoro-3-methylphenyl)methyl]-2-methylthiophene (CID 102835742) is 3-bromo-5-[bromo-(2,6-difluoro-3-methylphenyl)methyl]-2-methylthiophene.
What is the SMILES notation for 3-bromo-5-[bromo-(2,6-difluoro-3-methylphenyl)methyl]-2-methylthiophene?
The canonical SMILES for 3-bromo-5-[bromo-(2,6-difluoro-3-methylphenyl)methyl]-2-methylthiophene is Cc1ccc(F)c(C(Br)c2cc(Br)c(C)s2)c1F.
What is the InChIKey of 3-bromo-5-[bromo-(2,6-difluoro-3-methylphenyl)methyl]-2-methylthiophene?
The InChIKey is OUXTXFWCLWGXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2F2S/c1-6-3-4-9(16)11(13(6)17)12(15)10-5-8(14)7(2)18-10/h3-5,12H,1-2H3.
What are the key properties of 3-bromo-5-[bromo-(2,6-difluoro-3-methylphenyl)methyl]-2-methylthiophene?
3-bromo-5-[bromo-(2,6-difluoro-3-methylphenyl)methyl]-2-methylthiophene has a molecular weight of 396.09 g/mol, XLogP of 5.89, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[bromo-(2,6-difluoro-3-methylphenyl)methyl]-2-methylthiophene is sourced from PubChem (CID 102835742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).