3-bromo-5-[1-bromo-2-(2,6-difluorophenyl)ethyl]-2-chlorothiophene

C12H7Br2ClF2S — CID 102836863

IUPAC3-bromo-5-[1-bromo-2-(2,6-difluorophenyl)ethyl]-2-chlorothiophene
SMILESFc1cccc(F)c1CC(Br)c1cc(Br)c(Cl)s1
InChIInChI=1S/C12H7Br2ClF2S/c13-7(11-5-8(14)12(15)18-11)4-6-9(16)2-1-3-10(6)17/h1-3,5,7H,4H2
InChIKeyPCJLBNGUBZLUOW-UHFFFAOYSA-N
MW416.51 g/mol
LogP6.12
Rot. Bonds3

About 3-bromo-5-[1-bromo-2-(2,6-difluorophenyl)ethyl]-2-chlorothiophene

3-bromo-5-[1-bromo-2-(2,6-difluorophenyl)ethyl]-2-chlorothiophene (PubChem CID 102836863) has the molecular formula C12H7Br2ClF2S and a molecular weight of 416.51 g/mol. Its IUPAC name is 3-bromo-5-[1-bromo-2-(2,6-difluorophenyl)ethyl]-2-chlorothiophene.

Molecular Properties

Compound Name3-bromo-5-[1-bromo-2-(2,6-difluorophenyl)ethyl]-2-chlorothiophene
PubChem CID102836863
Molecular FormulaC12H7Br2ClF2S
Molecular Weight416.51 g/mol
Exact Mass413.83
IUPAC Name3-bromo-5-[1-bromo-2-(2,6-difluorophenyl)ethyl]-2-chlorothiophene
SMILESFc1cccc(F)c1CC(Br)c1cc(Br)c(Cl)s1
InChIInChI=1S/C12H7Br2ClF2S/c13-7(11-5-8(14)12(15)18-11)4-6-9(16)2-1-3-10(6)17/h1-3,5,7H,4H2
InChIKeyPCJLBNGUBZLUOW-UHFFFAOYSA-N
XLogP6.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.51
LogP ≤ 56.12
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-[1-bromo-2-(4-bromophenyl)ethyl]-2-chlorothiophene
CID 102836965
3-bromo-5-[(2-bromo-3-fluorophenyl)-chloromethyl]-2-chlorothiophene
CID 102836447
2,3-dibromo-5-[1-bromo-2-(2,3-difluorophenyl)ethyl]thiophene
CID 80534309
1-(4-bromo-5-methylthiophen-2-yl)-2-(2-chloro-6-fluorophenyl)ethanamine
CID 102827194
2-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]-5-methylthiophene
CID 63435833
2,4-dibromo-1-[1-bromo-2-(2,6-difluorophenyl)ethyl]benzene
CID 107958068
3-bromo-5-[bromo-(2,6-dichlorophenyl)methyl]-2-chlorothiophene
CID 102836792
1-(4-bromo-5-chlorothiophen-2-yl)-2-(3-chloro-2-fluorophenyl)ethanol
CID 102857075
2-[1-bromo-2-(2,6-difluorophenyl)ethyl]-3-chlorothiophene
CID 80530359
3-bromo-5-[bromo-(4-bromo-2-fluorophenyl)methyl]-2-chlorothiophene
CID 102836918
3-bromo-5-[bromo-(3-bromophenyl)methyl]-2-chlorothiophene
CID 102836839
2-bromo-1-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]-4-fluorobenzene
CID 63518826

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[1-bromo-2-(2,6-difluorophenyl)ethyl]-2-chlorothiophene?
The IUPAC name of 3-bromo-5-[1-bromo-2-(2,6-difluorophenyl)ethyl]-2-chlorothiophene (CID 102836863) is 3-bromo-5-[1-bromo-2-(2,6-difluorophenyl)ethyl]-2-chlorothiophene.
What is the SMILES notation for 3-bromo-5-[1-bromo-2-(2,6-difluorophenyl)ethyl]-2-chlorothiophene?
The canonical SMILES for 3-bromo-5-[1-bromo-2-(2,6-difluorophenyl)ethyl]-2-chlorothiophene is Fc1cccc(F)c1CC(Br)c1cc(Br)c(Cl)s1.
What is the InChIKey of 3-bromo-5-[1-bromo-2-(2,6-difluorophenyl)ethyl]-2-chlorothiophene?
The InChIKey is PCJLBNGUBZLUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Br2ClF2S/c13-7(11-5-8(14)12(15)18-11)4-6-9(16)2-1-3-10(6)17/h1-3,5,7H,4H2.
What are the key properties of 3-bromo-5-[1-bromo-2-(2,6-difluorophenyl)ethyl]-2-chlorothiophene?
3-bromo-5-[1-bromo-2-(2,6-difluorophenyl)ethyl]-2-chlorothiophene has a molecular weight of 416.51 g/mol, XLogP of 6.12, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[1-bromo-2-(2,6-difluorophenyl)ethyl]-2-chlorothiophene is sourced from PubChem (CID 102836863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).