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

C9H9F2NO2 — CID 20722973

IUPAC(3,4-difluorophenyl) (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)Oc1ccc(F)c(F)c1
InChIInChI=1S/C9H9F2NO2/c1-5(12)9(13)14-6-2-3-7(10)8(11)4-6/h2-5H,12H2,1H3/t5-/m0/s1
InChIKeyIWLLISDFDWFNND-YFKPBYRVSA-N
MW201.17 g/mol
LogP1.22
Rot. Bonds2

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

(3,4-difluorophenyl) (2S)-2-aminopropanoate (PubChem CID 20722973) has the molecular formula C9H9F2NO2 and a molecular weight of 201.17 g/mol. Its IUPAC name is (3,4-difluorophenyl) (2S)-2-aminopropanoate.

Molecular Properties

Compound Name(3,4-difluorophenyl) (2S)-2-aminopropanoate
PubChem CID20722973
Molecular FormulaC9H9F2NO2
Molecular Weight201.17 g/mol
Exact Mass201.06
IUPAC Name(3,4-difluorophenyl) (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)Oc1ccc(F)c(F)c1
InChIInChI=1S/C9H9F2NO2/c1-5(12)9(13)14-6-2-3-7(10)8(11)4-6/h2-5H,12H2,1H3/t5-/m0/s1
InChIKeyIWLLISDFDWFNND-YFKPBYRVSA-N
XLogP1.22
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.17
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl) (2S)-2-aminopropanoate?
The IUPAC name of (3,4-difluorophenyl) (2S)-2-aminopropanoate (CID 20722973) is (3,4-difluorophenyl) (2S)-2-aminopropanoate.
What is the SMILES notation for (3,4-difluorophenyl) (2S)-2-aminopropanoate?
The canonical SMILES for (3,4-difluorophenyl) (2S)-2-aminopropanoate is C[C@H](N)C(=O)Oc1ccc(F)c(F)c1.
What is the InChIKey of (3,4-difluorophenyl) (2S)-2-aminopropanoate?
The InChIKey is IWLLISDFDWFNND-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H9F2NO2/c1-5(12)9(13)14-6-2-3-7(10)8(11)4-6/h2-5H,12H2,1H3/t5-/m0/s1.
What are the key properties of (3,4-difluorophenyl) (2S)-2-aminopropanoate?
(3,4-difluorophenyl) (2S)-2-aminopropanoate has a molecular weight of 201.17 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl) (2S)-2-aminopropanoate is sourced from PubChem (CID 20722973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).