ethyl 2-amino-4-(3,3,3-trifluoropropylsulfanyl)butanoate

C9H16F3NO2S — CID 64553138

IUPACethyl 2-amino-4-(3,3,3-trifluoropropylsulfanyl)butanoate
SMILESCCOC(=O)C(N)CCSCCC(F)(F)F
InChIInChI=1S/C9H16F3NO2S/c1-2-15-8(14)7(13)3-5-16-6-4-9(10,11)12/h7H,2-6,13H2,1H3
InChIKeyRWHBHWMBYXYWJQ-UHFFFAOYSA-N
MW259.29 g/mol
LogP1.95
Rot. Bonds7

About ethyl 2-amino-4-(3,3,3-trifluoropropylsulfanyl)butanoate

ethyl 2-amino-4-(3,3,3-trifluoropropylsulfanyl)butanoate (PubChem CID 64553138) has the molecular formula C9H16F3NO2S and a molecular weight of 259.29 g/mol. Its IUPAC name is ethyl 2-amino-4-(3,3,3-trifluoropropylsulfanyl)butanoate.

Molecular Properties

Compound Nameethyl 2-amino-4-(3,3,3-trifluoropropylsulfanyl)butanoate
PubChem CID64553138
Molecular FormulaC9H16F3NO2S
Molecular Weight259.29 g/mol
Exact Mass259.09
IUPAC Nameethyl 2-amino-4-(3,3,3-trifluoropropylsulfanyl)butanoate
SMILESCCOC(=O)C(N)CCSCCC(F)(F)F
InChIInChI=1S/C9H16F3NO2S/c1-2-15-8(14)7(13)3-5-16-6-4-9(10,11)12/h7H,2-6,13H2,1H3
InChIKeyRWHBHWMBYXYWJQ-UHFFFAOYSA-N
XLogP1.95
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-amino-4-(3,3,3-trifluoropropylsulfanyl)butanoate 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

ethyl (2R)-2-amino-5,5,5-trifluoropentanoate
CID 95378431
ethyl (2S)-2-amino-5,5,5-trifluoropentanoate;hydrochloride
CID 154727174
ethyl 2-amino-4-(2-fluoroethylsulfanyl)butanoate
CID 80694885
ethyl 2-amino-4-(6-hydroxyhexylsulfanyl)butanoate
CID 107703926
2-amino-N-butyl-4-(4,4,4-trifluorobutylsulfanyl)butanamide
CID 170770590
ethyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87342162
ethyl 2-amino-4-[methyl(2,2,2-trifluoroethyl)amino]butanoate
CID 63053351
ethyl 2-amino-4-[(2,5-dichlorophenyl)methylsulfanyl]butanoate
CID 65317915
ethyl (2S)-2-amino-4-fluoro-4-methylpentanoate;hydrochloride
CID 71743234
2-amino-4-(3,3-dimethylbutylsulfanyl)butanamide
CID 170770650
tert-butyl 2-amino-4-(4,4,4-trifluoro-3-hydroxybutyl)sulfanylbutanoate
CID 170769798
ethyl 2-amino-4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]butanoate
CID 79764867

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(3,3,3-trifluoropropylsulfanyl)butanoate?
The IUPAC name of ethyl 2-amino-4-(3,3,3-trifluoropropylsulfanyl)butanoate (CID 64553138) is ethyl 2-amino-4-(3,3,3-trifluoropropylsulfanyl)butanoate.
What is the SMILES notation for ethyl 2-amino-4-(3,3,3-trifluoropropylsulfanyl)butanoate?
The canonical SMILES for ethyl 2-amino-4-(3,3,3-trifluoropropylsulfanyl)butanoate is CCOC(=O)C(N)CCSCCC(F)(F)F.
What is the InChIKey of ethyl 2-amino-4-(3,3,3-trifluoropropylsulfanyl)butanoate?
The InChIKey is RWHBHWMBYXYWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2S/c1-2-15-8(14)7(13)3-5-16-6-4-9(10,11)12/h7H,2-6,13H2,1H3.
What are the key properties of ethyl 2-amino-4-(3,3,3-trifluoropropylsulfanyl)butanoate?
ethyl 2-amino-4-(3,3,3-trifluoropropylsulfanyl)butanoate has a molecular weight of 259.29 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(3,3,3-trifluoropropylsulfanyl)butanoate is sourced from PubChem (CID 64553138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).