ethyl 2-[2-amino-2-[3-(trifluoromethyl)phenyl]ethyl]sulfanylacetate

C13H16F3NO2S — CID 64612931

IUPACethyl 2-[2-amino-2-[3-(trifluoromethyl)phenyl]ethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(N)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H16F3NO2S/c1-2-19-12(18)8-20-7-11(17)9-4-3-5-10(6-9)13(14,15)16/h3-6,11H,2,7-8,17H2,1H3
InChIKeyQYHZVHXONDIUHX-UHFFFAOYSA-N
MW307.34 g/mol
LogP3.00
Rot. Bonds6

About ethyl 2-[2-amino-2-[3-(trifluoromethyl)phenyl]ethyl]sulfanylacetate

ethyl 2-[2-amino-2-[3-(trifluoromethyl)phenyl]ethyl]sulfanylacetate (PubChem CID 64612931) has the molecular formula C13H16F3NO2S and a molecular weight of 307.34 g/mol. Its IUPAC name is ethyl 2-[2-amino-2-[3-(trifluoromethyl)phenyl]ethyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-amino-2-[3-(trifluoromethyl)phenyl]ethyl]sulfanylacetate
PubChem CID64612931
Molecular FormulaC13H16F3NO2S
Molecular Weight307.34 g/mol
Exact Mass307.09
IUPAC Nameethyl 2-[2-amino-2-[3-(trifluoromethyl)phenyl]ethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(N)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H16F3NO2S/c1-2-19-12(18)8-20-7-11(17)9-4-3-5-10(6-9)13(14,15)16/h3-6,11H,2,7-8,17H2,1H3
InChIKeyQYHZVHXONDIUHX-UHFFFAOYSA-N
XLogP3.00
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[2-amino-2-(3,4-dimethylphenyl)ethyl]sulfanylacetate
CID 64613760
methyl (3R)-3-amino-3-[3-(trifluoromethyl)phenyl]propanoate
CID 29059445
2-propan-2-ylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 64634045
ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]acetate
CID 12717579
2-(4-methylphenyl)sulfanyl-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 64619482
3-amino-N-ethoxy-N-ethyl-3-[3-(trifluoromethyl)phenyl]propanamide
CID 174935648
ethyl (3S)-3-amino-3-[3-[difluoro-(2-methylphenyl)methyl]phenyl]propanoate
CID 140935887
ethyl (3R)-3-amino-3-[3-[difluoro-(2-methylphenyl)methyl]phenyl]propanoate
CID 140935923
ethyl 2,2-difluoro-3-hydroxy-3-[3-(trifluoromethyl)phenyl]propanoate
CID 60723433
ethyl 2-hydroxy-3-[3-(trifluoromethyl)phenyl]butanoate
CID 66290861
[2-amino-2-[3-(trifluoromethyl)phenyl]ethyl] 2,2,2-trifluoroacetate
CID 87099816
ethyl 2-nitro-2-[3-(trifluoromethyl)phenyl]acetate
CID 57327400

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-amino-2-[3-(trifluoromethyl)phenyl]ethyl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-amino-2-[3-(trifluoromethyl)phenyl]ethyl]sulfanylacetate (CID 64612931) is ethyl 2-[2-amino-2-[3-(trifluoromethyl)phenyl]ethyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-amino-2-[3-(trifluoromethyl)phenyl]ethyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-amino-2-[3-(trifluoromethyl)phenyl]ethyl]sulfanylacetate is CCOC(=O)CSCC(N)c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-[2-amino-2-[3-(trifluoromethyl)phenyl]ethyl]sulfanylacetate?
The InChIKey is QYHZVHXONDIUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2S/c1-2-19-12(18)8-20-7-11(17)9-4-3-5-10(6-9)13(14,15)16/h3-6,11H,2,7-8,17H2,1H3.
What are the key properties of ethyl 2-[2-amino-2-[3-(trifluoromethyl)phenyl]ethyl]sulfanylacetate?
ethyl 2-[2-amino-2-[3-(trifluoromethyl)phenyl]ethyl]sulfanylacetate has a molecular weight of 307.34 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-amino-2-[3-(trifluoromethyl)phenyl]ethyl]sulfanylacetate is sourced from PubChem (CID 64612931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).