ethyl (2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoate

C12H14F3NO2 — CID 59552622

IUPACethyl (2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)[C@@H](N)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H14F3NO2/c1-2-18-11(17)10(16)7-8-3-5-9(6-4-8)12(13,14)15/h3-6,10H,2,7,16H2,1H3/t10-/m0/s1
InChIKeyLCWLYKNKFMDTGE-JTQLQIEISA-N
MW261.24 g/mol
LogP2.14
Rot. Bonds4

About ethyl (2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoate

ethyl (2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoate (PubChem CID 59552622) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is ethyl (2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoate
PubChem CID59552622
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Nameethyl (2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)[C@@H](N)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H14F3NO2/c1-2-18-11(17)10(16)7-8-3-5-9(6-4-8)12(13,14)15/h3-6,10H,2,7,16H2,1H3/t10-/m0/s1
InChIKeyLCWLYKNKFMDTGE-JTQLQIEISA-N
XLogP2.14
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of ethyl (2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoate (CID 59552622) is ethyl (2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for ethyl (2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for ethyl (2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoate is CCOC(=O)[C@@H](N)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl (2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is LCWLYKNKFMDTGE-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14F3NO2/c1-2-18-11(17)10(16)7-8-3-5-9(6-4-8)12(13,14)15/h3-6,10H,2,7,16H2,1H3/t10-/m0/s1.
What are the key properties of ethyl (2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoate?
ethyl (2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 261.24 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 59552622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).