1-(5-bromo-4-chlorothiophen-2-yl)-2,2-difluoroethanone

C6H2BrClF2OS — CID 103513666

IUPAC1-(5-bromo-4-chlorothiophen-2-yl)-2,2-difluoroethanone
SMILESO=C(c1cc(Cl)c(Br)s1)C(F)F
InChIInChI=1S/C6H2BrClF2OS/c7-5-2(8)1-3(12-5)4(11)6(9)10/h1,6H
InChIKeySCQWRVXIYKPASE-UHFFFAOYSA-N
MW275.50 g/mol
LogP3.61
Rot. Bonds2

About 1-(5-bromo-4-chlorothiophen-2-yl)-2,2-difluoroethanone

1-(5-bromo-4-chlorothiophen-2-yl)-2,2-difluoroethanone (PubChem CID 103513666) has the molecular formula C6H2BrClF2OS and a molecular weight of 275.50 g/mol. Its IUPAC name is 1-(5-bromo-4-chlorothiophen-2-yl)-2,2-difluoroethanone.

Molecular Properties

Compound Name1-(5-bromo-4-chlorothiophen-2-yl)-2,2-difluoroethanone
PubChem CID103513666
Molecular FormulaC6H2BrClF2OS
Molecular Weight275.50 g/mol
Exact Mass273.87
IUPAC Name1-(5-bromo-4-chlorothiophen-2-yl)-2,2-difluoroethanone
SMILESO=C(c1cc(Cl)c(Br)s1)C(F)F
InChIInChI=1S/C6H2BrClF2OS/c7-5-2(8)1-3(12-5)4(11)6(9)10/h1,6H
InChIKeySCQWRVXIYKPASE-UHFFFAOYSA-N
XLogP3.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.50
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-chlorothiophen-2-yl)-2,2-difluoroethanone?
The IUPAC name of 1-(5-bromo-4-chlorothiophen-2-yl)-2,2-difluoroethanone (CID 103513666) is 1-(5-bromo-4-chlorothiophen-2-yl)-2,2-difluoroethanone.
What is the SMILES notation for 1-(5-bromo-4-chlorothiophen-2-yl)-2,2-difluoroethanone?
The canonical SMILES for 1-(5-bromo-4-chlorothiophen-2-yl)-2,2-difluoroethanone is O=C(c1cc(Cl)c(Br)s1)C(F)F.
What is the InChIKey of 1-(5-bromo-4-chlorothiophen-2-yl)-2,2-difluoroethanone?
The InChIKey is SCQWRVXIYKPASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2BrClF2OS/c7-5-2(8)1-3(12-5)4(11)6(9)10/h1,6H.
What are the key properties of 1-(5-bromo-4-chlorothiophen-2-yl)-2,2-difluoroethanone?
1-(5-bromo-4-chlorothiophen-2-yl)-2,2-difluoroethanone has a molecular weight of 275.50 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-chlorothiophen-2-yl)-2,2-difluoroethanone is sourced from PubChem (CID 103513666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).