ethyl (3S)-3-amino-3-[2-(trifluoromethylsulfanyl)phenyl]propanoate

C12H14F3NO2S — CID 171231427

IUPACethyl (3S)-3-amino-3-[2-(trifluoromethylsulfanyl)phenyl]propanoate
SMILESCCOC(=O)C[C@H](N)c1ccccc1SC(F)(F)F
InChIInChI=1S/C12H14F3NO2S/c1-2-18-11(17)7-9(16)8-5-3-4-6-10(8)19-12(13,14)15/h3-6,9H,2,7,16H2,1H3/t9-/m0/s1
InChIKeyUYLYYIZOUWKTNR-VIFPVBQESA-N
MW293.31 g/mol
LogP3.25
Rot. Bonds5

About ethyl (3S)-3-amino-3-[2-(trifluoromethylsulfanyl)phenyl]propanoate

ethyl (3S)-3-amino-3-[2-(trifluoromethylsulfanyl)phenyl]propanoate (PubChem CID 171231427) has the molecular formula C12H14F3NO2S and a molecular weight of 293.31 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-[2-(trifluoromethylsulfanyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-[2-(trifluoromethylsulfanyl)phenyl]propanoate
PubChem CID171231427
Molecular FormulaC12H14F3NO2S
Molecular Weight293.31 g/mol
Exact Mass293.07
IUPAC Nameethyl (3S)-3-amino-3-[2-(trifluoromethylsulfanyl)phenyl]propanoate
SMILESCCOC(=O)C[C@H](N)c1ccccc1SC(F)(F)F
InChIInChI=1S/C12H14F3NO2S/c1-2-18-11(17)7-9(16)8-5-3-4-6-10(8)19-12(13,14)15/h3-6,9H,2,7,16H2,1H3/t9-/m0/s1
InChIKeyUYLYYIZOUWKTNR-VIFPVBQESA-N
XLogP3.25
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-3-amino-3-[2-(trifluoromethyl)phenyl]propanoate
CID 29059632
(1R)-1-[2-(trifluoromethylsulfanyl)phenyl]propan-1-amine
CID 171211776
ethyl (3S)-3-amino-3-(2-fluorophenyl)propanoate
CID 723062
(1S)-2-fluoro-1-[2-(trifluoromethylsulfanyl)phenyl]ethanamine;hydrochloride
CID 171211767
ethyl (3S)-3-amino-3-(2-methoxyphenyl)propanoate;hydrochloride
CID 171220006
ethyl (3R)-3-amino-3-[2-chloro-3-(trifluoromethyl)phenyl]propanoate
CID 171209430
chloromethane;ethyl 3-amino-3-(2-hydroxy-3-methylphenyl)propanoate
CID 142920722
ethyl (3S)-3-amino-3-(2-nitrophenyl)propanoate
CID 171217838
ethyl (3R)-3-amino-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate
CID 171208180
ethyl (3S)-3-amino-3-(4-methylnaphthalen-1-yl)propanoate
CID 171228563
(1R)-2-cyclopropyl-1-[2-(trifluoromethylsulfanyl)phenyl]ethanamine
CID 171211790
ethyl 2-(1-chloro-2-oxopropyl)-6-(trifluoromethylsulfanyl)benzoate
CID 134640869

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-[2-(trifluoromethylsulfanyl)phenyl]propanoate?
The IUPAC name of ethyl (3S)-3-amino-3-[2-(trifluoromethylsulfanyl)phenyl]propanoate (CID 171231427) is ethyl (3S)-3-amino-3-[2-(trifluoromethylsulfanyl)phenyl]propanoate.
What is the SMILES notation for ethyl (3S)-3-amino-3-[2-(trifluoromethylsulfanyl)phenyl]propanoate?
The canonical SMILES for ethyl (3S)-3-amino-3-[2-(trifluoromethylsulfanyl)phenyl]propanoate is CCOC(=O)C[C@H](N)c1ccccc1SC(F)(F)F.
What is the InChIKey of ethyl (3S)-3-amino-3-[2-(trifluoromethylsulfanyl)phenyl]propanoate?
The InChIKey is UYLYYIZOUWKTNR-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14F3NO2S/c1-2-18-11(17)7-9(16)8-5-3-4-6-10(8)19-12(13,14)15/h3-6,9H,2,7,16H2,1H3/t9-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-3-[2-(trifluoromethylsulfanyl)phenyl]propanoate?
ethyl (3S)-3-amino-3-[2-(trifluoromethylsulfanyl)phenyl]propanoate has a molecular weight of 293.31 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-[2-(trifluoromethylsulfanyl)phenyl]propanoate is sourced from PubChem (CID 171231427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).