2-[N-[2-(trifluoromethylsulfanyl)ethyl]anilino]acetic acid

C11H12F3NO2S — CID 116616747

IUPAC2-[N-[2-(trifluoromethylsulfanyl)ethyl]anilino]acetic acid
SMILESO=C(O)CN(CCSC(F)(F)F)c1ccccc1
InChIInChI=1S/C11H12F3NO2S/c12-11(13,14)18-7-6-15(8-10(16)17)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,16,17)
InChIKeyIPEFVAAOZMSPFF-UHFFFAOYSA-N
MW279.28 g/mol
LogP2.83
Rot. Bonds6

About 2-[N-[2-(trifluoromethylsulfanyl)ethyl]anilino]acetic acid

2-[N-[2-(trifluoromethylsulfanyl)ethyl]anilino]acetic acid (PubChem CID 116616747) has the molecular formula C11H12F3NO2S and a molecular weight of 279.28 g/mol. Its IUPAC name is 2-[N-[2-(trifluoromethylsulfanyl)ethyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[N-[2-(trifluoromethylsulfanyl)ethyl]anilino]acetic acid
PubChem CID116616747
Molecular FormulaC11H12F3NO2S
Molecular Weight279.28 g/mol
Exact Mass279.05
IUPAC Name2-[N-[2-(trifluoromethylsulfanyl)ethyl]anilino]acetic acid
SMILESO=C(O)CN(CCSC(F)(F)F)c1ccccc1
InChIInChI=1S/C11H12F3NO2S/c12-11(13,14)18-7-6-15(8-10(16)17)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,16,17)
InChIKeyIPEFVAAOZMSPFF-UHFFFAOYSA-N
XLogP2.83
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[N-(3,3,3-trifluoropropyl)anilino]acetic acid
CID 64566938
2-[N-(2-fluoroethyl)anilino]acetic acid
CID 80695763
2-[N-[2-(4-fluorophenyl)sulfanylethyl]anilino]acetic acid
CID 60839946
2-[N-(2-sulfamoylethyl)anilino]acetic acid
CID 114385326
2-(N-(3-hydroxy-3-methylbutyl)anilino)acetic acid
CID 79354763
2-[N-propyl-4-(trifluoromethyl)anilino]acetic acid
CID 55136889
2-[N-(2-aminoethyl)-3-(trifluoromethyl)anilino]acetic acid
CID 117013527
2-[N-(4-phenylbutyl)anilino]acetic acid
CID 114334085
2-[N-[2-(2-hydroxyethoxy)ethyl]anilino]acetic acid
CID 61070339
2-[N-(4-methylpentyl)anilino]acetic acid
CID 83158703
2-(N-(3-methoxy-3-oxopropyl)anilino)acetic acid
CID 71150881
2-[propyl-[2-(trifluoromethylsulfanyl)ethyl]amino]acetic acid
CID 116616761

Frequently Asked Questions

What is the IUPAC name of 2-[N-[2-(trifluoromethylsulfanyl)ethyl]anilino]acetic acid?
The IUPAC name of 2-[N-[2-(trifluoromethylsulfanyl)ethyl]anilino]acetic acid (CID 116616747) is 2-[N-[2-(trifluoromethylsulfanyl)ethyl]anilino]acetic acid.
What is the SMILES notation for 2-[N-[2-(trifluoromethylsulfanyl)ethyl]anilino]acetic acid?
The canonical SMILES for 2-[N-[2-(trifluoromethylsulfanyl)ethyl]anilino]acetic acid is O=C(O)CN(CCSC(F)(F)F)c1ccccc1.
What is the InChIKey of 2-[N-[2-(trifluoromethylsulfanyl)ethyl]anilino]acetic acid?
The InChIKey is IPEFVAAOZMSPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2S/c12-11(13,14)18-7-6-15(8-10(16)17)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,16,17).
What are the key properties of 2-[N-[2-(trifluoromethylsulfanyl)ethyl]anilino]acetic acid?
2-[N-[2-(trifluoromethylsulfanyl)ethyl]anilino]acetic acid has a molecular weight of 279.28 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[2-(trifluoromethylsulfanyl)ethyl]anilino]acetic acid is sourced from PubChem (CID 116616747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).