2-[2-[2-(2,2-difluoroethoxy)-4-fluoroanilino]-2-oxoethyl]sulfanylacetic acid

C12H12F3NO4S — CID 120551373

IUPAC2-[2-[2-(2,2-difluoroethoxy)-4-fluoroanilino]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)Nc1ccc(F)cc1OCC(F)F
InChIInChI=1S/C12H12F3NO4S/c13-7-1-2-8(9(3-7)20-4-10(14)15)16-11(17)5-21-6-12(18)19/h1-3,10H,4-6H2,(H,16,17)(H,18,19)
InChIKeyQBIALDLCHMGPFP-UHFFFAOYSA-N
MW323.29 g/mol
LogP2.23
Rot. Bonds8

About 2-[2-[2-(2,2-difluoroethoxy)-4-fluoroanilino]-2-oxoethyl]sulfanylacetic acid

2-[2-[2-(2,2-difluoroethoxy)-4-fluoroanilino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 120551373) has the molecular formula C12H12F3NO4S and a molecular weight of 323.29 g/mol. Its IUPAC name is 2-[2-[2-(2,2-difluoroethoxy)-4-fluoroanilino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[2-(2,2-difluoroethoxy)-4-fluoroanilino]-2-oxoethyl]sulfanylacetic acid
PubChem CID120551373
Molecular FormulaC12H12F3NO4S
Molecular Weight323.29 g/mol
Exact Mass323.04
IUPAC Name2-[2-[2-(2,2-difluoroethoxy)-4-fluoroanilino]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)Nc1ccc(F)cc1OCC(F)F
InChIInChI=1S/C12H12F3NO4S/c13-7-1-2-8(9(3-7)20-4-10(14)15)16-11(17)5-21-6-12(18)19/h1-3,10H,4-6H2,(H,16,17)(H,18,19)
InChIKeyQBIALDLCHMGPFP-UHFFFAOYSA-N
XLogP2.23
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanylacetic acid
CID 2732308
2-[2-(2-methoxy-4-methylanilino)-2-oxoethyl]sulfanylacetic acid
CID 104569170
3-(4-fluoro-2-methoxyanilino)-3-oxopropanoic acid
CID 62232302
3-[[2-(carboxymethylsulfanyl)acetyl]amino]-4-fluorobenzoic acid
CID 104569376
2-[2-(3-fluoro-4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid
CID 113427666
5-(2-ethoxy-4-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 47062060
N-(2-ethoxy-4-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78957990
2-[4-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanylbutylsulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 4215969
N-(2,4-difluorophenyl)-2-prop-2-enylsulfanylacetamide
CID 52644992
2-amino-3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43385247
N-(2-amino-4-fluorophenyl)-2-(2,2-difluoroethoxy)acetamide
CID 82004220
N-[4-fluoro-2-(2-methylpropoxy)phenyl]-N'-(5-methylsulfanyl-1,3-thiazol-2-yl)propanediamide
CID 87230096

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2,2-difluoroethoxy)-4-fluoroanilino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[2-(2,2-difluoroethoxy)-4-fluoroanilino]-2-oxoethyl]sulfanylacetic acid (CID 120551373) is 2-[2-[2-(2,2-difluoroethoxy)-4-fluoroanilino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[2-(2,2-difluoroethoxy)-4-fluoroanilino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[2-(2,2-difluoroethoxy)-4-fluoroanilino]-2-oxoethyl]sulfanylacetic acid is O=C(O)CSCC(=O)Nc1ccc(F)cc1OCC(F)F.
What is the InChIKey of 2-[2-[2-(2,2-difluoroethoxy)-4-fluoroanilino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is QBIALDLCHMGPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4S/c13-7-1-2-8(9(3-7)20-4-10(14)15)16-11(17)5-21-6-12(18)19/h1-3,10H,4-6H2,(H,16,17)(H,18,19).
What are the key properties of 2-[2-[2-(2,2-difluoroethoxy)-4-fluoroanilino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[2-(2,2-difluoroethoxy)-4-fluoroanilino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 323.29 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2,2-difluoroethoxy)-4-fluoroanilino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 120551373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).