2,3-dibromo-5-[1-bromo-2-(2,3-difluorophenyl)ethyl]thiophene

C12H7Br3F2S — CID 80534309

IUPAC2,3-dibromo-5-[1-bromo-2-(2,3-difluorophenyl)ethyl]thiophene
SMILESFc1cccc(CC(Br)c2cc(Br)c(Br)s2)c1F
InChIInChI=1S/C12H7Br3F2S/c13-7(10-5-8(14)12(15)18-10)4-6-2-1-3-9(16)11(6)17/h1-3,5,7H,4H2
InChIKeyBEFLJCKPZKUOTJ-UHFFFAOYSA-N
MW460.96 g/mol
LogP6.23
Rot. Bonds3

About 2,3-dibromo-5-[1-bromo-2-(2,3-difluorophenyl)ethyl]thiophene

2,3-dibromo-5-[1-bromo-2-(2,3-difluorophenyl)ethyl]thiophene (PubChem CID 80534309) has the molecular formula C12H7Br3F2S and a molecular weight of 460.96 g/mol. Its IUPAC name is 2,3-dibromo-5-[1-bromo-2-(2,3-difluorophenyl)ethyl]thiophene.

Molecular Properties

Compound Name2,3-dibromo-5-[1-bromo-2-(2,3-difluorophenyl)ethyl]thiophene
PubChem CID80534309
Molecular FormulaC12H7Br3F2S
Molecular Weight460.96 g/mol
Exact Mass457.78
IUPAC Name2,3-dibromo-5-[1-bromo-2-(2,3-difluorophenyl)ethyl]thiophene
SMILESFc1cccc(CC(Br)c2cc(Br)c(Br)s2)c1F
InChIInChI=1S/C12H7Br3F2S/c13-7(10-5-8(14)12(15)18-10)4-6-2-1-3-9(16)11(6)17/h1-3,5,7H,4H2
InChIKeyBEFLJCKPZKUOTJ-UHFFFAOYSA-N
XLogP6.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.96
LogP ≤ 56.23
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-[1-chloro-2-(2,3-difluorophenyl)ethyl]thiophene
CID 80534257
1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,3-difluorophenyl)ethanamine
CID 80530725
1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,3-difluorophenyl)ethanol
CID 80532007
2-[1-bromo-2-(2,3-difluorophenyl)ethyl]-3,5-dimethylthiophene
CID 81158192
2,3-dibromo-5-[bromo-(2-bromo-6-fluorophenyl)methyl]thiophene
CID 114560719
3-bromo-5-[1-bromo-2-(2,6-difluorophenyl)ethyl]-2-chlorothiophene
CID 102836863
2,3-dibromo-5-[1-bromo-2-(4-bromophenyl)ethyl]thiophene
CID 80534268
N-[1-(4-bromo-5-methylthiophen-2-yl)-2-(2,3-difluorophenyl)ethyl]propan-1-amine
CID 102827764
[2-(3-chloro-2-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)ethyl]hydrazine
CID 102868609
2,3-dibromo-5-[bromo-(2-fluorophenyl)methyl]thiophene
CID 80534470
1-(2-bromo-5-fluorophenyl)-3-(2,3-difluorophenyl)propan-2-amine
CID 115843743
N-[2-(2-bromo-3-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)ethyl]propan-1-amine
CID 105020320

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-5-[1-bromo-2-(2,3-difluorophenyl)ethyl]thiophene?
The IUPAC name of 2,3-dibromo-5-[1-bromo-2-(2,3-difluorophenyl)ethyl]thiophene (CID 80534309) is 2,3-dibromo-5-[1-bromo-2-(2,3-difluorophenyl)ethyl]thiophene.
What is the SMILES notation for 2,3-dibromo-5-[1-bromo-2-(2,3-difluorophenyl)ethyl]thiophene?
The canonical SMILES for 2,3-dibromo-5-[1-bromo-2-(2,3-difluorophenyl)ethyl]thiophene is Fc1cccc(CC(Br)c2cc(Br)c(Br)s2)c1F.
What is the InChIKey of 2,3-dibromo-5-[1-bromo-2-(2,3-difluorophenyl)ethyl]thiophene?
The InChIKey is BEFLJCKPZKUOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Br3F2S/c13-7(10-5-8(14)12(15)18-10)4-6-2-1-3-9(16)11(6)17/h1-3,5,7H,4H2.
What are the key properties of 2,3-dibromo-5-[1-bromo-2-(2,3-difluorophenyl)ethyl]thiophene?
2,3-dibromo-5-[1-bromo-2-(2,3-difluorophenyl)ethyl]thiophene has a molecular weight of 460.96 g/mol, XLogP of 6.23, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-5-[1-bromo-2-(2,3-difluorophenyl)ethyl]thiophene is sourced from PubChem (CID 80534309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).