(2,3,4-trifluorophenyl) (2S)-2-aminopropanoate

C9H8F3NO2 — CID 20655670

IUPAC(2,3,4-trifluorophenyl) (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)Oc1ccc(F)c(F)c1F
InChIInChI=1S/C9H8F3NO2/c1-4(13)9(14)15-6-3-2-5(10)7(11)8(6)12/h2-4H,13H2,1H3/t4-/m0/s1
InChIKeyOKNNQOAELWASGU-BYPYZUCNSA-N
MW219.16 g/mol
LogP1.36
Rot. Bonds2

About (2,3,4-trifluorophenyl) (2S)-2-aminopropanoate

(2,3,4-trifluorophenyl) (2S)-2-aminopropanoate (PubChem CID 20655670) has the molecular formula C9H8F3NO2 and a molecular weight of 219.16 g/mol. Its IUPAC name is (2,3,4-trifluorophenyl) (2S)-2-aminopropanoate.

Molecular Properties

Compound Name(2,3,4-trifluorophenyl) (2S)-2-aminopropanoate
PubChem CID20655670
Molecular FormulaC9H8F3NO2
Molecular Weight219.16 g/mol
Exact Mass219.05
IUPAC Name(2,3,4-trifluorophenyl) (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)Oc1ccc(F)c(F)c1F
InChIInChI=1S/C9H8F3NO2/c1-4(13)9(14)15-6-3-2-5(10)7(11)8(6)12/h2-4H,13H2,1H3/t4-/m0/s1
InChIKeyOKNNQOAELWASGU-BYPYZUCNSA-N
XLogP1.36
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.16
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4-trifluorophenyl) (2S)-2-aminopropanoate?
The IUPAC name of (2,3,4-trifluorophenyl) (2S)-2-aminopropanoate (CID 20655670) is (2,3,4-trifluorophenyl) (2S)-2-aminopropanoate.
What is the SMILES notation for (2,3,4-trifluorophenyl) (2S)-2-aminopropanoate?
The canonical SMILES for (2,3,4-trifluorophenyl) (2S)-2-aminopropanoate is C[C@H](N)C(=O)Oc1ccc(F)c(F)c1F.
What is the InChIKey of (2,3,4-trifluorophenyl) (2S)-2-aminopropanoate?
The InChIKey is OKNNQOAELWASGU-BYPYZUCNSA-N. The full InChI is InChI=1S/C9H8F3NO2/c1-4(13)9(14)15-6-3-2-5(10)7(11)8(6)12/h2-4H,13H2,1H3/t4-/m0/s1.
What are the key properties of (2,3,4-trifluorophenyl) (2S)-2-aminopropanoate?
(2,3,4-trifluorophenyl) (2S)-2-aminopropanoate has a molecular weight of 219.16 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4-trifluorophenyl) (2S)-2-aminopropanoate is sourced from PubChem (CID 20655670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).