4-oxo-4-[2-(2,2,2-trifluoroethylsulfanyl)anilino]butanoic acid

C12H12F3NO3S — CID 43579901

IUPAC4-oxo-4-[2-(2,2,2-trifluoroethylsulfanyl)anilino]butanoic acid
SMILESO=C(O)CCC(=O)Nc1ccccc1SCC(F)(F)F
InChIInChI=1S/C12H12F3NO3S/c13-12(14,15)7-20-9-4-2-1-3-8(9)16-10(17)5-6-11(18)19/h1-4H,5-7H2,(H,16,17)(H,18,19)
InChIKeyRHFCYDLMWUYJTP-UHFFFAOYSA-N
MW307.29 g/mol
LogP3.14
Rot. Bonds6

About 4-oxo-4-[2-(2,2,2-trifluoroethylsulfanyl)anilino]butanoic acid

4-oxo-4-[2-(2,2,2-trifluoroethylsulfanyl)anilino]butanoic acid (PubChem CID 43579901) has the molecular formula C12H12F3NO3S and a molecular weight of 307.29 g/mol. Its IUPAC name is 4-oxo-4-[2-(2,2,2-trifluoroethylsulfanyl)anilino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[2-(2,2,2-trifluoroethylsulfanyl)anilino]butanoic acid
PubChem CID43579901
Molecular FormulaC12H12F3NO3S
Molecular Weight307.29 g/mol
Exact Mass307.05
IUPAC Name4-oxo-4-[2-(2,2,2-trifluoroethylsulfanyl)anilino]butanoic acid
SMILESO=C(O)CCC(=O)Nc1ccccc1SCC(F)(F)F
InChIInChI=1S/C12H12F3NO3S/c13-12(14,15)7-20-9-4-2-1-3-8(9)16-10(17)5-6-11(18)19/h1-4H,5-7H2,(H,16,17)(H,18,19)
InChIKeyRHFCYDLMWUYJTP-UHFFFAOYSA-N
XLogP3.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydroxy-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]pentanamide
CID 79192003
2-chloro-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide
CID 43167988
2-(benzylcarbamoylamino)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide
CID 46419999
3-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanamide
CID 46420007
3-(ethylamino)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]butanamide
CID 62839170
2-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]sulfamoyl]acetic acid
CID 43361756
2,2,2-trifluoroethyl N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamate
CID 65173849
2-methyl-N-[2-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoylamino]ethyl]propanamide
CID 47033314
3-(4-oxo-3H-quinazolin-2-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanamide
CID 137278290
19-[2-(3-carboxypropylsulfanyl)anilino]-19-oxononadecanoic acid
CID 18796193
13-[2-(3-carboxypropylsulfanyl)anilino]-13-oxotridecanoic acid
CID 18795732
2-(4-bromophenoxy)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide
CID 16609515

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[2-(2,2,2-trifluoroethylsulfanyl)anilino]butanoic acid?
The IUPAC name of 4-oxo-4-[2-(2,2,2-trifluoroethylsulfanyl)anilino]butanoic acid (CID 43579901) is 4-oxo-4-[2-(2,2,2-trifluoroethylsulfanyl)anilino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[2-(2,2,2-trifluoroethylsulfanyl)anilino]butanoic acid?
The canonical SMILES for 4-oxo-4-[2-(2,2,2-trifluoroethylsulfanyl)anilino]butanoic acid is O=C(O)CCC(=O)Nc1ccccc1SCC(F)(F)F.
What is the InChIKey of 4-oxo-4-[2-(2,2,2-trifluoroethylsulfanyl)anilino]butanoic acid?
The InChIKey is RHFCYDLMWUYJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO3S/c13-12(14,15)7-20-9-4-2-1-3-8(9)16-10(17)5-6-11(18)19/h1-4H,5-7H2,(H,16,17)(H,18,19).
What are the key properties of 4-oxo-4-[2-(2,2,2-trifluoroethylsulfanyl)anilino]butanoic acid?
4-oxo-4-[2-(2,2,2-trifluoroethylsulfanyl)anilino]butanoic acid has a molecular weight of 307.29 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[2-(2,2,2-trifluoroethylsulfanyl)anilino]butanoic acid is sourced from PubChem (CID 43579901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).