ethyl (2R)-3,3,3-trifluoro-2-(4-methoxyanilino)propanoate

C12H14F3NO3 — CID 11196669

IUPACethyl (2R)-3,3,3-trifluoro-2-(4-methoxyanilino)propanoate
SMILESCCOC(=O)[C@@H](Nc1ccc(OC)cc1)C(F)(F)F
InChIInChI=1S/C12H14F3NO3/c1-3-19-11(17)10(12(13,14)15)16-8-4-6-9(18-2)7-5-8/h4-7,10,16H,3H2,1-2H3/t10-/m1/s1
InChIKeyYKODHUYXPVBUME-SNVBAGLBSA-N
MW277.24 g/mol
LogP2.60
Rot. Bonds5

About ethyl (2R)-3,3,3-trifluoro-2-(4-methoxyanilino)propanoate

ethyl (2R)-3,3,3-trifluoro-2-(4-methoxyanilino)propanoate (PubChem CID 11196669) has the molecular formula C12H14F3NO3 and a molecular weight of 277.24 g/mol. Its IUPAC name is ethyl (2R)-3,3,3-trifluoro-2-(4-methoxyanilino)propanoate.

Molecular Properties

Compound Nameethyl (2R)-3,3,3-trifluoro-2-(4-methoxyanilino)propanoate
PubChem CID11196669
Molecular FormulaC12H14F3NO3
Molecular Weight277.24 g/mol
Exact Mass277.09
IUPAC Nameethyl (2R)-3,3,3-trifluoro-2-(4-methoxyanilino)propanoate
SMILESCCOC(=O)[C@@H](Nc1ccc(OC)cc1)C(F)(F)F
InChIInChI=1S/C12H14F3NO3/c1-3-19-11(17)10(12(13,14)15)16-8-4-6-9(18-2)7-5-8/h4-7,10,16H,3H2,1-2H3/t10-/m1/s1
InChIKeyYKODHUYXPVBUME-SNVBAGLBSA-N
XLogP2.60
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3,3,3-trifluoro-2-(4-methoxyanilino)propanoate?
The IUPAC name of ethyl (2R)-3,3,3-trifluoro-2-(4-methoxyanilino)propanoate (CID 11196669) is ethyl (2R)-3,3,3-trifluoro-2-(4-methoxyanilino)propanoate.
What is the SMILES notation for ethyl (2R)-3,3,3-trifluoro-2-(4-methoxyanilino)propanoate?
The canonical SMILES for ethyl (2R)-3,3,3-trifluoro-2-(4-methoxyanilino)propanoate is CCOC(=O)[C@@H](Nc1ccc(OC)cc1)C(F)(F)F.
What is the InChIKey of ethyl (2R)-3,3,3-trifluoro-2-(4-methoxyanilino)propanoate?
The InChIKey is YKODHUYXPVBUME-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H14F3NO3/c1-3-19-11(17)10(12(13,14)15)16-8-4-6-9(18-2)7-5-8/h4-7,10,16H,3H2,1-2H3/t10-/m1/s1.
What are the key properties of ethyl (2R)-3,3,3-trifluoro-2-(4-methoxyanilino)propanoate?
ethyl (2R)-3,3,3-trifluoro-2-(4-methoxyanilino)propanoate has a molecular weight of 277.24 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3,3,3-trifluoro-2-(4-methoxyanilino)propanoate is sourced from PubChem (CID 11196669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).