(2S)-3-phenyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoic acid

C17H14F3NO2 — CID 58599718

IUPAC(2S)-3-phenyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)/N=C(\c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H14F3NO2/c18-17(19,20)15(13-9-5-2-6-10-13)21-14(16(22)23)11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,22,23)/b21-15+/t14-/m0/s1
InChIKeyKQCNEEIKMOQHHY-OOJJEUIESA-N
MW321.30 g/mol
LogP3.73
Rot. Bonds5

About (2S)-3-phenyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoic acid

(2S)-3-phenyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoic acid (PubChem CID 58599718) has the molecular formula C17H14F3NO2 and a molecular weight of 321.30 g/mol. Its IUPAC name is (2S)-3-phenyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-phenyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoic acid
PubChem CID58599718
Molecular FormulaC17H14F3NO2
Molecular Weight321.30 g/mol
Exact Mass321.10
IUPAC Name(2S)-3-phenyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)/N=C(\c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H14F3NO2/c18-17(19,20)15(13-9-5-2-6-10-13)21-14(16(22)23)11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,22,23)/b21-15+/t14-/m0/s1
InChIKeyKQCNEEIKMOQHHY-OOJJEUIESA-N
XLogP3.73
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoic acid?
The IUPAC name of (2S)-3-phenyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoic acid (CID 58599718) is (2S)-3-phenyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoic acid.
What is the SMILES notation for (2S)-3-phenyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoic acid?
The canonical SMILES for (2S)-3-phenyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoic acid is O=C(O)[C@H](Cc1ccccc1)/N=C(\c1ccccc1)C(F)(F)F.
What is the InChIKey of (2S)-3-phenyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoic acid?
The InChIKey is KQCNEEIKMOQHHY-OOJJEUIESA-N. The full InChI is InChI=1S/C17H14F3NO2/c18-17(19,20)15(13-9-5-2-6-10-13)21-14(16(22)23)11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,22,23)/b21-15+/t14-/m0/s1.
What are the key properties of (2S)-3-phenyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoic acid?
(2S)-3-phenyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoic acid has a molecular weight of 321.30 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoic acid is sourced from PubChem (CID 58599718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).