2-[2-(4,4,4-trifluorobutanoylamino)ethylsulfanyl]acetic acid

C8H12F3NO3S — CID 115909972

IUPAC2-[2-(4,4,4-trifluorobutanoylamino)ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)CCC(F)(F)F
InChIInChI=1S/C8H12F3NO3S/c9-8(10,11)2-1-6(13)12-3-4-16-5-7(14)15/h1-5H2,(H,12,13)(H,14,15)
InChIKeySZFGJODHWKDHQR-UHFFFAOYSA-N
MW259.25 g/mol
LogP1.26
Rot. Bonds7

About 2-[2-(4,4,4-trifluorobutanoylamino)ethylsulfanyl]acetic acid

2-[2-(4,4,4-trifluorobutanoylamino)ethylsulfanyl]acetic acid (PubChem CID 115909972) has the molecular formula C8H12F3NO3S and a molecular weight of 259.25 g/mol. Its IUPAC name is 2-[2-(4,4,4-trifluorobutanoylamino)ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-(4,4,4-trifluorobutanoylamino)ethylsulfanyl]acetic acid
PubChem CID115909972
Molecular FormulaC8H12F3NO3S
Molecular Weight259.25 g/mol
Exact Mass259.05
IUPAC Name2-[2-(4,4,4-trifluorobutanoylamino)ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)CCC(F)(F)F
InChIInChI=1S/C8H12F3NO3S/c9-8(10,11)2-1-6(13)12-3-4-16-5-7(14)15/h1-5H2,(H,12,13)(H,14,15)
InChIKeySZFGJODHWKDHQR-UHFFFAOYSA-N
XLogP1.26
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-(4,4,4-trifluorobutanoylamino)ethylsulfanyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

thioacetic acid S-[(5-amino-pentylcarbamoyl)-methyl] ester trifluroacetate
CID 86603501
thioacetic acid S-[(6-amino-hexylcarbamoyl)-methyl] ester trifluroacetate
CID 86603505
3-{[2-(2,2,2-Trifluoroacetamido)ethyl]sulfanyl}propanoic acid
CID 88799740
(2R)-2-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid
CID 129364476
2-[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylacetic acid
CID 43091411
3-[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoic acid
CID 43237233
2-[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoic acid
CID 43237366
2-[2-(Butylamino)-2-oxoethyl]sulfanylacetic acid
CID 60625447
2-Methyl-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoic acid
CID 64915699
3-[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylbutanoic acid
CID 66137145
Methyl 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoate
CID 78842796
2-Methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoic acid
CID 81222813

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,4,4-trifluorobutanoylamino)ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-(4,4,4-trifluorobutanoylamino)ethylsulfanyl]acetic acid (CID 115909972) is 2-[2-(4,4,4-trifluorobutanoylamino)ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-(4,4,4-trifluorobutanoylamino)ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-(4,4,4-trifluorobutanoylamino)ethylsulfanyl]acetic acid is O=C(O)CSCCNC(=O)CCC(F)(F)F.
What is the InChIKey of 2-[2-(4,4,4-trifluorobutanoylamino)ethylsulfanyl]acetic acid?
The InChIKey is SZFGJODHWKDHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3S/c9-8(10,11)2-1-6(13)12-3-4-16-5-7(14)15/h1-5H2,(H,12,13)(H,14,15).
What are the key properties of 2-[2-(4,4,4-trifluorobutanoylamino)ethylsulfanyl]acetic acid?
2-[2-(4,4,4-trifluorobutanoylamino)ethylsulfanyl]acetic acid has a molecular weight of 259.25 g/mol, XLogP of 1.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,4,4-trifluorobutanoylamino)ethylsulfanyl]acetic acid is sourced from PubChem (CID 115909972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).