2,5-dibromo-3-[bromo-[4-bromo-2-(trifluoromethyl)phenyl]methyl]thiophene

C12H5Br4F3S — CID 107333377

IUPAC2,5-dibromo-3-[bromo-[4-bromo-2-(trifluoromethyl)phenyl]methyl]thiophene
SMILESFC(F)(F)c1cc(Br)ccc1C(Br)c1cc(Br)sc1Br
InChIInChI=1S/C12H5Br4F3S/c13-5-1-2-6(8(3-5)12(17,18)19)10(15)7-4-9(14)20-11(7)16/h1-4,10H
InChIKeyCALLEJLDTSJLMP-UHFFFAOYSA-N
MW557.85 g/mol
LogP7.54
Rot. Bonds2

About 2,5-dibromo-3-[bromo-[4-bromo-2-(trifluoromethyl)phenyl]methyl]thiophene

2,5-dibromo-3-[bromo-[4-bromo-2-(trifluoromethyl)phenyl]methyl]thiophene (PubChem CID 107333377) has the molecular formula C12H5Br4F3S and a molecular weight of 557.85 g/mol. Its IUPAC name is 2,5-dibromo-3-[bromo-[4-bromo-2-(trifluoromethyl)phenyl]methyl]thiophene.

Molecular Properties

Compound Name2,5-dibromo-3-[bromo-[4-bromo-2-(trifluoromethyl)phenyl]methyl]thiophene
PubChem CID107333377
Molecular FormulaC12H5Br4F3S
Molecular Weight557.85 g/mol
Exact Mass553.68
IUPAC Name2,5-dibromo-3-[bromo-[4-bromo-2-(trifluoromethyl)phenyl]methyl]thiophene
SMILESFC(F)(F)c1cc(Br)ccc1C(Br)c1cc(Br)sc1Br
InChIInChI=1S/C12H5Br4F3S/c13-5-1-2-6(8(3-5)12(17,18)19)10(15)7-4-9(14)20-11(7)16/h1-4,10H
InChIKeyCALLEJLDTSJLMP-UHFFFAOYSA-N
XLogP7.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.85
LogP ≤ 57.54
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

2,5-dibromo-3-[bromo-(4-bromo-2-fluorophenyl)methyl]thiophene
CID 63442594
3-[bromo-[4-bromo-2-(trifluoromethyl)phenyl]methyl]-2,5-dichlorothiophene
CID 107333376
1-[bromo-[4-bromo-2-(trifluoromethyl)phenyl]methyl]-2,4-difluorobenzene
CID 107333370
(5-bromothiophen-2-yl)-[4-bromo-2-(trifluoromethyl)phenyl]methanol
CID 107333317
4-bromo-1-[bromo-(4-fluorophenyl)methyl]-2-(trifluoromethyl)benzene
CID 107333360
2-[bromo-[4-bromo-2-(trifluoromethyl)phenyl]methyl]-5-ethylthiophene
CID 107333358
2,5-dibromo-3-[bromo-(5-bromo-2-ethoxyphenyl)methyl]thiophene
CID 107964720
2,5-dibromo-3-[bromo-(2-bromo-4-methoxyphenyl)methyl]thiophene
CID 114021645
4-bromo-1-(1-bromo-2-phenylethyl)-2-(trifluoromethyl)benzene
CID 107333507
1-[4-bromo-2-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine
CID 64566197
1-[4-bromo-2-(trifluoromethyl)phenyl]-2-(furan-3-yl)ethanol
CID 83172736
2,5-dibromo-3-[bromo-(2,4-dimethoxyphenyl)methyl]thiophene
CID 63442769

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-3-[bromo-[4-bromo-2-(trifluoromethyl)phenyl]methyl]thiophene?
The IUPAC name of 2,5-dibromo-3-[bromo-[4-bromo-2-(trifluoromethyl)phenyl]methyl]thiophene (CID 107333377) is 2,5-dibromo-3-[bromo-[4-bromo-2-(trifluoromethyl)phenyl]methyl]thiophene.
What is the SMILES notation for 2,5-dibromo-3-[bromo-[4-bromo-2-(trifluoromethyl)phenyl]methyl]thiophene?
The canonical SMILES for 2,5-dibromo-3-[bromo-[4-bromo-2-(trifluoromethyl)phenyl]methyl]thiophene is FC(F)(F)c1cc(Br)ccc1C(Br)c1cc(Br)sc1Br.
What is the InChIKey of 2,5-dibromo-3-[bromo-[4-bromo-2-(trifluoromethyl)phenyl]methyl]thiophene?
The InChIKey is CALLEJLDTSJLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Br4F3S/c13-5-1-2-6(8(3-5)12(17,18)19)10(15)7-4-9(14)20-11(7)16/h1-4,10H.
What are the key properties of 2,5-dibromo-3-[bromo-[4-bromo-2-(trifluoromethyl)phenyl]methyl]thiophene?
2,5-dibromo-3-[bromo-[4-bromo-2-(trifluoromethyl)phenyl]methyl]thiophene has a molecular weight of 557.85 g/mol, XLogP of 7.54, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-3-[bromo-[4-bromo-2-(trifluoromethyl)phenyl]methyl]thiophene is sourced from PubChem (CID 107333377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).