2-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid

C13H15F2NO3S — CID 105354025

IUPAC2-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
SMILESCC(C)C(SCC(=O)Nc1cc(F)ccc1F)C(=O)O
InChIInChI=1S/C13H15F2NO3S/c1-7(2)12(13(18)19)20-6-11(17)16-10-5-8(14)3-4-9(10)15/h3-5,7,12H,6H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyYRQVLRWOPYBPOP-UHFFFAOYSA-N
MW303.33 g/mol
LogP2.75
Rot. Bonds6

About 2-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid

2-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid (PubChem CID 105354025) has the molecular formula C13H15F2NO3S and a molecular weight of 303.33 g/mol. Its IUPAC name is 2-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
PubChem CID105354025
Molecular FormulaC13H15F2NO3S
Molecular Weight303.33 g/mol
Exact Mass303.07
IUPAC Name2-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
SMILESCC(C)C(SCC(=O)Nc1cc(F)ccc1F)C(=O)O
InChIInChI=1S/C13H15F2NO3S/c1-7(2)12(13(18)19)20-6-11(17)16-10-5-8(14)3-4-9(10)15/h3-5,7,12H,6H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyYRQVLRWOPYBPOP-UHFFFAOYSA-N
XLogP2.75
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 105353461
2-[[2-(2,5-difluoroanilino)-2-oxoethyl]amino]propanoic acid
CID 43467290
2-[3-(2-fluoroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid
CID 105354206
2-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 105353955
2-amino-4-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 60930352
2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 105353894
2-(2-aminophenyl)sulfanyl-N-(2,5-difluorophenyl)acetamide
CID 43249156
2-(4-aminobutan-2-ylsulfanyl)-N-(2,4-difluorophenyl)acetamide
CID 66231150
N-(2,5-difluorophenyl)-3-hydroxypropanamide
CID 68503422
2-[3-(2,5-dichloroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid
CID 105354260
[2-(2,5-difluoroanilino)-2-oxoethyl] N,N-diethylcarbamodithioate
CID 8818244
2-[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 105353727

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The IUPAC name of 2-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid (CID 105354025) is 2-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid.
What is the SMILES notation for 2-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The canonical SMILES for 2-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid is CC(C)C(SCC(=O)Nc1cc(F)ccc1F)C(=O)O.
What is the InChIKey of 2-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The InChIKey is YRQVLRWOPYBPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO3S/c1-7(2)12(13(18)19)20-6-11(17)16-10-5-8(14)3-4-9(10)15/h3-5,7,12H,6H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
2-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid has a molecular weight of 303.33 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 105354025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).