3-(1-bromo-3,3-difluorobutyl)-2,5-dichlorothiophene

C8H7BrCl2F2S — CID 126985940

IUPAC3-(1-bromo-3,3-difluorobutyl)-2,5-dichlorothiophene
SMILESCC(F)(F)CC(Br)c1cc(Cl)sc1Cl
InChIInChI=1S/C8H7BrCl2F2S/c1-8(12,13)3-5(9)4-2-6(10)14-7(4)11/h2,5H,3H2,1H3
InChIKeyFAJDQYYXPYSRCQ-UHFFFAOYSA-N
MW324.02 g/mol
LogP5.54
Rot. Bonds3

About 3-(1-bromo-3,3-difluorobutyl)-2,5-dichlorothiophene

3-(1-bromo-3,3-difluorobutyl)-2,5-dichlorothiophene (PubChem CID 126985940) has the molecular formula C8H7BrCl2F2S and a molecular weight of 324.02 g/mol. Its IUPAC name is 3-(1-bromo-3,3-difluorobutyl)-2,5-dichlorothiophene.

Molecular Properties

Compound Name3-(1-bromo-3,3-difluorobutyl)-2,5-dichlorothiophene
PubChem CID126985940
Molecular FormulaC8H7BrCl2F2S
Molecular Weight324.02 g/mol
Exact Mass321.88
IUPAC Name3-(1-bromo-3,3-difluorobutyl)-2,5-dichlorothiophene
SMILESCC(F)(F)CC(Br)c1cc(Cl)sc1Cl
InChIInChI=1S/C8H7BrCl2F2S/c1-8(12,13)3-5(9)4-2-6(10)14-7(4)11/h2,5H,3H2,1H3
InChIKeyFAJDQYYXPYSRCQ-UHFFFAOYSA-N
XLogP5.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.02
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-bromo-3,3-difluorobutyl)-2,5-dichlorothiophene?
The IUPAC name of 3-(1-bromo-3,3-difluorobutyl)-2,5-dichlorothiophene (CID 126985940) is 3-(1-bromo-3,3-difluorobutyl)-2,5-dichlorothiophene.
What is the SMILES notation for 3-(1-bromo-3,3-difluorobutyl)-2,5-dichlorothiophene?
The canonical SMILES for 3-(1-bromo-3,3-difluorobutyl)-2,5-dichlorothiophene is CC(F)(F)CC(Br)c1cc(Cl)sc1Cl.
What is the InChIKey of 3-(1-bromo-3,3-difluorobutyl)-2,5-dichlorothiophene?
The InChIKey is FAJDQYYXPYSRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrCl2F2S/c1-8(12,13)3-5(9)4-2-6(10)14-7(4)11/h2,5H,3H2,1H3.
What are the key properties of 3-(1-bromo-3,3-difluorobutyl)-2,5-dichlorothiophene?
3-(1-bromo-3,3-difluorobutyl)-2,5-dichlorothiophene has a molecular weight of 324.02 g/mol, XLogP of 5.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-bromo-3,3-difluorobutyl)-2,5-dichlorothiophene is sourced from PubChem (CID 126985940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).