4-(5-chlorothiophen-2-yl)-4,4-difluorobutanoic acid

C8H7ClF2O2S — CID 28895843

IUPAC4-(5-chlorothiophen-2-yl)-4,4-difluorobutanoic acid
SMILESO=C(O)CCC(F)(F)c1ccc(Cl)s1
InChIInChI=1S/C8H7ClF2O2S/c9-6-2-1-5(14-6)8(10,11)4-3-7(12)13/h1-2H,3-4H2,(H,12,13)
InChIKeyPYHLLLXYGHQUGF-UHFFFAOYSA-N
MW240.66 g/mol
LogP3.36
Rot. Bonds4

About 4-(5-chlorothiophen-2-yl)-4,4-difluorobutanoic acid

4-(5-chlorothiophen-2-yl)-4,4-difluorobutanoic acid (PubChem CID 28895843) has the molecular formula C8H7ClF2O2S and a molecular weight of 240.66 g/mol. Its IUPAC name is 4-(5-chlorothiophen-2-yl)-4,4-difluorobutanoic acid.

Molecular Properties

Compound Name4-(5-chlorothiophen-2-yl)-4,4-difluorobutanoic acid
PubChem CID28895843
Molecular FormulaC8H7ClF2O2S
Molecular Weight240.66 g/mol
Exact Mass239.98
IUPAC Name4-(5-chlorothiophen-2-yl)-4,4-difluorobutanoic acid
SMILESO=C(O)CCC(F)(F)c1ccc(Cl)s1
InChIInChI=1S/C8H7ClF2O2S/c9-6-2-1-5(14-6)8(10,11)4-3-7(12)13/h1-2H,3-4H2,(H,12,13)
InChIKeyPYHLLLXYGHQUGF-UHFFFAOYSA-N
XLogP3.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.66
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorothiophen-2-yl)-4,4-difluorobutanoic acid?
The IUPAC name of 4-(5-chlorothiophen-2-yl)-4,4-difluorobutanoic acid (CID 28895843) is 4-(5-chlorothiophen-2-yl)-4,4-difluorobutanoic acid.
What is the SMILES notation for 4-(5-chlorothiophen-2-yl)-4,4-difluorobutanoic acid?
The canonical SMILES for 4-(5-chlorothiophen-2-yl)-4,4-difluorobutanoic acid is O=C(O)CCC(F)(F)c1ccc(Cl)s1.
What is the InChIKey of 4-(5-chlorothiophen-2-yl)-4,4-difluorobutanoic acid?
The InChIKey is PYHLLLXYGHQUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClF2O2S/c9-6-2-1-5(14-6)8(10,11)4-3-7(12)13/h1-2H,3-4H2,(H,12,13).
What are the key properties of 4-(5-chlorothiophen-2-yl)-4,4-difluorobutanoic acid?
4-(5-chlorothiophen-2-yl)-4,4-difluorobutanoic acid has a molecular weight of 240.66 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chlorothiophen-2-yl)-4,4-difluorobutanoic acid is sourced from PubChem (CID 28895843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).