2-(3-chloro-4-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)ethanone

C12H6Cl3FOS — CID 107967879

IUPAC2-(3-chloro-4-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)ethanone
SMILESO=C(Cc1ccc(F)c(Cl)c1)c1cc(Cl)sc1Cl
InChIInChI=1S/C12H6Cl3FOS/c13-8-3-6(1-2-9(8)16)4-10(17)7-5-11(14)18-12(7)15/h1-3,5H,4H2
InChIKeyNJVUBXGVJIMTQR-UHFFFAOYSA-N
MW323.60 g/mol
LogP5.27
Rot. Bonds3

About 2-(3-chloro-4-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)ethanone

2-(3-chloro-4-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)ethanone (PubChem CID 107967879) has the molecular formula C12H6Cl3FOS and a molecular weight of 323.60 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)ethanone.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)ethanone
PubChem CID107967879
Molecular FormulaC12H6Cl3FOS
Molecular Weight323.60 g/mol
Exact Mass321.92
IUPAC Name2-(3-chloro-4-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)ethanone
SMILESO=C(Cc1ccc(F)c(Cl)c1)c1cc(Cl)sc1Cl
InChIInChI=1S/C12H6Cl3FOS/c13-8-3-6(1-2-9(8)16)4-10(17)7-5-11(14)18-12(7)15/h1-3,5H,4H2
InChIKeyNJVUBXGVJIMTQR-UHFFFAOYSA-N
XLogP5.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.60
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,5-dichlorothiophen-3-yl)-2-(3,4-dimethoxyphenyl)ethanone
CID 43344752
2-(3-chloro-4-fluorophenyl)-1-phenylethanone
CID 67471302
1-(2,5-dichlorothiophen-3-yl)-2-(4-methoxyphenyl)ethanone
CID 43167322
2-(3-chloro-4-fluorophenyl)-1-(4-iodophenyl)ethanone
CID 103042866
2-(3-chloro-4-fluorophenyl)-1-(3-methoxy-4-pyridinyl)ethanone
CID 103042865
1-(1-benzofuran-3-yl)-2-(3-chloro-4-fluorophenyl)ethanone
CID 103039484
2-(4-chlorophenyl)-1-(2,4,5-trifluorophenyl)ethanone
CID 103301488
2-(3-chloro-4-fluorophenyl)-1-(2,6-difluoro-3-methylphenyl)ethanone
CID 103042811
2-(3-chloro-4-fluorophenyl)-1-(5-iodothiophen-3-yl)ethanone
CID 103042731
1-bromo-3-(3-chloro-4-fluorophenyl)propan-2-one
CID 131189515
2-(3-chloro-4-fluorophenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethanone
CID 103042747
1-(4-chloro-2,5-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 114966239

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)ethanone?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)ethanone (CID 107967879) is 2-(3-chloro-4-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)ethanone.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)ethanone?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)ethanone is O=C(Cc1ccc(F)c(Cl)c1)c1cc(Cl)sc1Cl.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)ethanone?
The InChIKey is NJVUBXGVJIMTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl3FOS/c13-8-3-6(1-2-9(8)16)4-10(17)7-5-11(14)18-12(7)15/h1-3,5H,4H2.
What are the key properties of 2-(3-chloro-4-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)ethanone?
2-(3-chloro-4-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)ethanone has a molecular weight of 323.60 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)ethanone is sourced from PubChem (CID 107967879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).