4-cyano-3-(2,6-difluorophenyl)-2-methyl-4-thiophen-3-ylbutanoic acid

C16H13F2NO2S — CID 118627398

IUPAC4-cyano-3-(2,6-difluorophenyl)-2-methyl-4-thiophen-3-ylbutanoic acid
SMILESCC(C(=O)O)C(c1c(F)cccc1F)C(C#N)c1ccsc1
InChIInChI=1S/C16H13F2NO2S/c1-9(16(20)21)14(11(7-19)10-5-6-22-8-10)15-12(17)3-2-4-13(15)18/h2-6,8-9,11,14H,1H3,(H,20,21)
InChIKeyFSLZMWVGJOMVQJ-UHFFFAOYSA-N
MW321.35 g/mol
LogP4.14
Rot. Bonds5

About 4-cyano-3-(2,6-difluorophenyl)-2-methyl-4-thiophen-3-ylbutanoic acid

4-cyano-3-(2,6-difluorophenyl)-2-methyl-4-thiophen-3-ylbutanoic acid (PubChem CID 118627398) has the molecular formula C16H13F2NO2S and a molecular weight of 321.35 g/mol. Its IUPAC name is 4-cyano-3-(2,6-difluorophenyl)-2-methyl-4-thiophen-3-ylbutanoic acid.

Molecular Properties

Compound Name4-cyano-3-(2,6-difluorophenyl)-2-methyl-4-thiophen-3-ylbutanoic acid
PubChem CID118627398
Molecular FormulaC16H13F2NO2S
Molecular Weight321.35 g/mol
Exact Mass321.06
IUPAC Name4-cyano-3-(2,6-difluorophenyl)-2-methyl-4-thiophen-3-ylbutanoic acid
SMILESCC(C(=O)O)C(c1c(F)cccc1F)C(C#N)c1ccsc1
InChIInChI=1S/C16H13F2NO2S/c1-9(16(20)21)14(11(7-19)10-5-6-22-8-10)15-12(17)3-2-4-13(15)18/h2-6,8-9,11,14H,1H3,(H,20,21)
InChIKeyFSLZMWVGJOMVQJ-UHFFFAOYSA-N
XLogP4.14
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-(2,6-difluorophenyl)-2-methyl-4-thiophen-3-ylbutanoic acid?
The IUPAC name of 4-cyano-3-(2,6-difluorophenyl)-2-methyl-4-thiophen-3-ylbutanoic acid (CID 118627398) is 4-cyano-3-(2,6-difluorophenyl)-2-methyl-4-thiophen-3-ylbutanoic acid.
What is the SMILES notation for 4-cyano-3-(2,6-difluorophenyl)-2-methyl-4-thiophen-3-ylbutanoic acid?
The canonical SMILES for 4-cyano-3-(2,6-difluorophenyl)-2-methyl-4-thiophen-3-ylbutanoic acid is CC(C(=O)O)C(c1c(F)cccc1F)C(C#N)c1ccsc1.
What is the InChIKey of 4-cyano-3-(2,6-difluorophenyl)-2-methyl-4-thiophen-3-ylbutanoic acid?
The InChIKey is FSLZMWVGJOMVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO2S/c1-9(16(20)21)14(11(7-19)10-5-6-22-8-10)15-12(17)3-2-4-13(15)18/h2-6,8-9,11,14H,1H3,(H,20,21).
What are the key properties of 4-cyano-3-(2,6-difluorophenyl)-2-methyl-4-thiophen-3-ylbutanoic acid?
4-cyano-3-(2,6-difluorophenyl)-2-methyl-4-thiophen-3-ylbutanoic acid has a molecular weight of 321.35 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-(2,6-difluorophenyl)-2-methyl-4-thiophen-3-ylbutanoic acid is sourced from PubChem (CID 118627398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).