2-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylacetic acid

C11H9ClF3NO3S — CID 1476065

IUPAC2-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C11H9ClF3NO3S/c12-6-1-2-8(7(3-6)11(13,14)15)16-9(17)4-20-5-10(18)19/h1-3H,4-5H2,(H,16,17)(H,18,19)
InChIKeyWBAKUVAMGCUVGK-UHFFFAOYSA-N
MW327.71 g/mol
LogP3.12
Rot. Bonds5

About 2-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylacetic acid

2-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 1476065) has the molecular formula C11H9ClF3NO3S and a molecular weight of 327.71 g/mol. Its IUPAC name is 2-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylacetic acid
PubChem CID1476065
Molecular FormulaC11H9ClF3NO3S
Molecular Weight327.71 g/mol
Exact Mass326.99
IUPAC Name2-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C11H9ClF3NO3S/c12-6-1-2-8(7(3-6)11(13,14)15)16-9(17)4-20-5-10(18)19/h1-3H,4-5H2,(H,16,17)(H,18,19)
InChIKeyWBAKUVAMGCUVGK-UHFFFAOYSA-N
XLogP3.12
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.71
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-({2-Oxo-2-[4-(trifluoromethyl)anilino]-ethyl}sulfanyl)acetic acid
CID 2775903
Methyl [(6-chloro-2-oxo-4-phenyl-1,2-dihydroquinolin-3-yl)thio]acetate
CID 1312005
2-({2-Oxo-2-[3-(trifluoromethyl)anilino]-ethyl}sulfanyl)acetic acid
CID 737790
2-[(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)sulfanyl]acetic acid
CID 748047
2-[[2-[[2-Chloro-5-(trifluoromethyl)phenyl]amino]-2-oxoethyl]thio]acetic acid
CID 340721
2-(2-(3-Chloro-4-fluorophenylamino)-2-oxoethylthio)acetic acid
CID 710279
N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
CID 6461606
Acetanilide, 4'-chloro-2,2,2-trifluoro-2'-(trifluoromethyl)-
CID 2990542
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(2-hydroxyethyl)thio]acetamide
CID 2189931
2-({[(4-Chlorophenyl)carbamoyl]methyl}sulfanyl)acetic acid
CID 1133326
2-[(2-amino-2-oxoethyl)thio]-N-(3-chloro-2-methylphenyl)acetamide
CID 1249389
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide
CID 2344699

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylacetic acid (CID 1476065) is 2-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylacetic acid is O=C(O)CSCC(=O)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 2-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is WBAKUVAMGCUVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3NO3S/c12-6-1-2-8(7(3-6)11(13,14)15)16-9(17)4-20-5-10(18)19/h1-3H,4-5H2,(H,16,17)(H,18,19).
What are the key properties of 2-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 327.71 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 1476065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).