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

C12H14ClF3N2O2 — CID 90991267

IUPACethyl (2S)-2-amino-3-[4-amino-3-chloro-2-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)[C@@H](N)Cc1ccc(N)c(Cl)c1C(F)(F)F
InChIInChI=1S/C12H14ClF3N2O2/c1-2-20-11(19)8(18)5-6-3-4-7(17)10(13)9(6)12(14,15)16/h3-4,8H,2,5,17-18H2,1H3/t8-/m0/s1
InChIKeyAAJQQGLNLOEEDP-QMMMGPOBSA-N
MW310.70 g/mol
LogP2.37
Rot. Bonds4

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

ethyl (2S)-2-amino-3-[4-amino-3-chloro-2-(trifluoromethyl)phenyl]propanoate (PubChem CID 90991267) has the molecular formula C12H14ClF3N2O2 and a molecular weight of 310.70 g/mol. Its IUPAC name is ethyl (2S)-2-amino-3-[4-amino-3-chloro-2-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-amino-3-[4-amino-3-chloro-2-(trifluoromethyl)phenyl]propanoate
PubChem CID90991267
Molecular FormulaC12H14ClF3N2O2
Molecular Weight310.70 g/mol
Exact Mass310.07
IUPAC Nameethyl (2S)-2-amino-3-[4-amino-3-chloro-2-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)[C@@H](N)Cc1ccc(N)c(Cl)c1C(F)(F)F
InChIInChI=1S/C12H14ClF3N2O2/c1-2-20-11(19)8(18)5-6-3-4-7(17)10(13)9(6)12(14,15)16/h3-4,8H,2,5,17-18H2,1H3/t8-/m0/s1
InChIKeyAAJQQGLNLOEEDP-QMMMGPOBSA-N
XLogP2.37
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.70
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-amino-3-[4-amino-3-chloro-2-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of ethyl (2S)-2-amino-3-[4-amino-3-chloro-2-(trifluoromethyl)phenyl]propanoate (CID 90991267) is ethyl (2S)-2-amino-3-[4-amino-3-chloro-2-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for ethyl (2S)-2-amino-3-[4-amino-3-chloro-2-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for ethyl (2S)-2-amino-3-[4-amino-3-chloro-2-(trifluoromethyl)phenyl]propanoate is CCOC(=O)[C@@H](N)Cc1ccc(N)c(Cl)c1C(F)(F)F.
What is the InChIKey of ethyl (2S)-2-amino-3-[4-amino-3-chloro-2-(trifluoromethyl)phenyl]propanoate?
The InChIKey is AAJQQGLNLOEEDP-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14ClF3N2O2/c1-2-20-11(19)8(18)5-6-3-4-7(17)10(13)9(6)12(14,15)16/h3-4,8H,2,5,17-18H2,1H3/t8-/m0/s1.
What are the key properties of ethyl (2S)-2-amino-3-[4-amino-3-chloro-2-(trifluoromethyl)phenyl]propanoate?
ethyl (2S)-2-amino-3-[4-amino-3-chloro-2-(trifluoromethyl)phenyl]propanoate has a molecular weight of 310.70 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-amino-3-[4-amino-3-chloro-2-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 90991267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).