2-[2-oxo-2-[propyl(2,2,2-trifluoroethyl)amino]ethyl]sulfanylacetic acid

C9H14F3NO3S — CID 104569539

IUPAC2-[2-oxo-2-[propyl(2,2,2-trifluoroethyl)amino]ethyl]sulfanylacetic acid
SMILESCCCN(CC(F)(F)F)C(=O)CSCC(=O)O
InChIInChI=1S/C9H14F3NO3S/c1-2-3-13(6-9(10,11)12)7(14)4-17-5-8(15)16/h2-6H2,1H3,(H,15,16)
InChIKeyQKCQYEKZCOFFPI-UHFFFAOYSA-N
MW273.28 g/mol
LogP1.61
Rot. Bonds7

About 2-[2-oxo-2-[propyl(2,2,2-trifluoroethyl)amino]ethyl]sulfanylacetic acid

2-[2-oxo-2-[propyl(2,2,2-trifluoroethyl)amino]ethyl]sulfanylacetic acid (PubChem CID 104569539) has the molecular formula C9H14F3NO3S and a molecular weight of 273.28 g/mol. Its IUPAC name is 2-[2-oxo-2-[propyl(2,2,2-trifluoroethyl)amino]ethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-oxo-2-[propyl(2,2,2-trifluoroethyl)amino]ethyl]sulfanylacetic acid
PubChem CID104569539
Molecular FormulaC9H14F3NO3S
Molecular Weight273.28 g/mol
Exact Mass273.06
IUPAC Name2-[2-oxo-2-[propyl(2,2,2-trifluoroethyl)amino]ethyl]sulfanylacetic acid
SMILESCCCN(CC(F)(F)F)C(=O)CSCC(=O)O
InChIInChI=1S/C9H14F3NO3S/c1-2-3-13(6-9(10,11)12)7(14)4-17-5-8(15)16/h2-6H2,1H3,(H,15,16)
InChIKeyQKCQYEKZCOFFPI-UHFFFAOYSA-N
XLogP1.61
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[2-oxo-2-[propyl(2,2,2-trifluoroethyl)amino]ethyl]sulfanylacetic 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

2-(((Diethylcarbamoyl)methyl)sulfanyl)acetic acid
CID 2497542
N-methyl-2-propan-2-ylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 78863825
2-[(2-Tert-butylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258049
2-[3-Methylsulfanylpropanoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258222
2-[(2-Butylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258378
2-[(2-Propan-2-ylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258460
2-[2-(Diethylamino)ethylsulfanyl]-2,2-difluoroacetic acid
CID 81218508
Methyl 2-[3-[2,2-difluoroethyl(methyl)amino]-3-oxopropyl]sulfanylacetate
CID 91642447
2-[2-[3-Ethoxypropyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104569548
2-[2-Oxo-2-[pentan-3-yl(2,2,2-trifluoroethyl)amino]ethyl]sulfanylacetic acid
CID 104569556
2-[2-[(3-Methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104569562
2-[2-[Ethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104569773

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[propyl(2,2,2-trifluoroethyl)amino]ethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-oxo-2-[propyl(2,2,2-trifluoroethyl)amino]ethyl]sulfanylacetic acid (CID 104569539) is 2-[2-oxo-2-[propyl(2,2,2-trifluoroethyl)amino]ethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-oxo-2-[propyl(2,2,2-trifluoroethyl)amino]ethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-oxo-2-[propyl(2,2,2-trifluoroethyl)amino]ethyl]sulfanylacetic acid is CCCN(CC(F)(F)F)C(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-oxo-2-[propyl(2,2,2-trifluoroethyl)amino]ethyl]sulfanylacetic acid?
The InChIKey is QKCQYEKZCOFFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3S/c1-2-3-13(6-9(10,11)12)7(14)4-17-5-8(15)16/h2-6H2,1H3,(H,15,16).
What are the key properties of 2-[2-oxo-2-[propyl(2,2,2-trifluoroethyl)amino]ethyl]sulfanylacetic acid?
2-[2-oxo-2-[propyl(2,2,2-trifluoroethyl)amino]ethyl]sulfanylacetic acid has a molecular weight of 273.28 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[propyl(2,2,2-trifluoroethyl)amino]ethyl]sulfanylacetic acid is sourced from PubChem (CID 104569539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).