3-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]sulfanylpropanoic acid

C11H10F3NO3S — CID 43237288

IUPAC3-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]sulfanylpropanoic acid
SMILESO=C(O)CCSCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C11H10F3NO3S/c12-6-1-2-7(11(14)10(6)13)15-8(16)5-19-4-3-9(17)18/h1-2H,3-5H2,(H,15,16)(H,17,18)
InChIKeyBCZYKVAYBHYWER-UHFFFAOYSA-N
MW293.27 g/mol
LogP2.25
Rot. Bonds6

About 3-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]sulfanylpropanoic acid

3-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]sulfanylpropanoic acid (PubChem CID 43237288) has the molecular formula C11H10F3NO3S and a molecular weight of 293.27 g/mol. Its IUPAC name is 3-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]sulfanylpropanoic acid
PubChem CID43237288
Molecular FormulaC11H10F3NO3S
Molecular Weight293.27 g/mol
Exact Mass293.03
IUPAC Name3-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]sulfanylpropanoic acid
SMILESO=C(O)CCSCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C11H10F3NO3S/c12-6-1-2-7(11(14)10(6)13)15-8(16)5-19-4-3-9(17)18/h1-2H,3-5H2,(H,15,16)(H,17,18)
InChIKeyBCZYKVAYBHYWER-UHFFFAOYSA-N
XLogP2.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-amino-2-methylpropyl)sulfanyl-N-(2,3,4-trifluorophenyl)acetamide
CID 66221649
2-tert-butylsulfanyl-N-(2,3,4-trifluorophenyl)acetamide
CID 78781855
3-[2-(2-bromoanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 24710815
3-[2-(2-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 24694471
2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanylacetic acid
CID 2732308
2-[(2-cyanophenyl)methylsulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
CID 8967350
5-bromo-N-(2,3,4-trifluorophenyl)pentanamide
CID 103601724
3-[[2-(carboxymethylsulfanyl)acetyl]amino]-4-fluorobenzoic acid
CID 104569376
3-pyridin-4-yl-N-(2,3,4-trifluorophenyl)propanamide
CID 110468478
3-[2-(2-nitroanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43238017
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,3,4-trifluorophenyl)acetamide
CID 3627095
2-[4-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanylbutylsulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 4215969

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]sulfanylpropanoic acid (CID 43237288) is 3-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]sulfanylpropanoic acid is O=C(O)CCSCC(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 3-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]sulfanylpropanoic acid?
The InChIKey is BCZYKVAYBHYWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO3S/c12-6-1-2-7(11(14)10(6)13)15-8(16)5-19-4-3-9(17)18/h1-2H,3-5H2,(H,15,16)(H,17,18).
What are the key properties of 3-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]sulfanylpropanoic acid?
3-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]sulfanylpropanoic acid has a molecular weight of 293.27 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]sulfanylpropanoic acid is sourced from PubChem (CID 43237288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).