(2,3,5,6-tetrafluorophenyl) 3-aminopropanoate

C9H7F4NO2 — CID 59460273

IUPAC(2,3,5,6-tetrafluorophenyl) 3-aminopropanoate
SMILESNCCC(=O)Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C9H7F4NO2/c10-4-3-5(11)8(13)9(7(4)12)16-6(15)1-2-14/h3H,1-2,14H2
InChIKeyNHGAAFVYBKJRQC-UHFFFAOYSA-N
MW237.15 g/mol
LogP1.50
Rot. Bonds3

About (2,3,5,6-tetrafluorophenyl) 3-aminopropanoate

(2,3,5,6-tetrafluorophenyl) 3-aminopropanoate (PubChem CID 59460273) has the molecular formula C9H7F4NO2 and a molecular weight of 237.15 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 3-aminopropanoate.

Molecular Properties

Compound Name(2,3,5,6-tetrafluorophenyl) 3-aminopropanoate
PubChem CID59460273
Molecular FormulaC9H7F4NO2
Molecular Weight237.15 g/mol
Exact Mass237.04
IUPAC Name(2,3,5,6-tetrafluorophenyl) 3-aminopropanoate
SMILESNCCC(=O)Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C9H7F4NO2/c10-4-3-5(11)8(13)9(7(4)12)16-6(15)1-2-14/h3H,1-2,14H2
InChIKeyNHGAAFVYBKJRQC-UHFFFAOYSA-N
XLogP1.50
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.15
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2,3,5,6-tetrafluorophenyl) 3-aminopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3,5,6-Tetrafluorophenyl trifluoroacetate
CID 15334258
4-(Fluorophenyl)glycine
CID 53815245
(2-Fluorophenyl) 2-aminoacetate
CID 54234979
3-(2,4,5-Trifluorophenoxy)propan-1-amine hydrochloride
CID 165891110
2-(2,3,5,6-Tetrafluorophenoxy)ethan-1-amine
CID 13626314
(2,3,5,6-Tetrafluorophenyl) acetate
CID 13538433
(3-fluorophenyl) (2S)-2-aminopropanoate
CID 18394493
(2,3,4,5,6-Pentafluorophenyl) 3-aminopropanoate
CID 18976955
(2,3,5,6-Tetrafluorophenyl) butanoate
CID 19086523
(2,3,4-trifluorophenyl) (2S)-2-aminopropanoate
CID 20655670
(3,4-difluorophenyl) (2S)-2-aminopropanoate
CID 20722973
(2,3,4,5,6-pentafluorophenyl) (2S)-2-aminopropanoate
CID 53954787

Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluorophenyl) 3-aminopropanoate?
The IUPAC name of (2,3,5,6-tetrafluorophenyl) 3-aminopropanoate (CID 59460273) is (2,3,5,6-tetrafluorophenyl) 3-aminopropanoate.
What is the SMILES notation for (2,3,5,6-tetrafluorophenyl) 3-aminopropanoate?
The canonical SMILES for (2,3,5,6-tetrafluorophenyl) 3-aminopropanoate is NCCC(=O)Oc1c(F)c(F)cc(F)c1F.
What is the InChIKey of (2,3,5,6-tetrafluorophenyl) 3-aminopropanoate?
The InChIKey is NHGAAFVYBKJRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F4NO2/c10-4-3-5(11)8(13)9(7(4)12)16-6(15)1-2-14/h3H,1-2,14H2.
What are the key properties of (2,3,5,6-tetrafluorophenyl) 3-aminopropanoate?
(2,3,5,6-tetrafluorophenyl) 3-aminopropanoate has a molecular weight of 237.15 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5,6-tetrafluorophenyl) 3-aminopropanoate is sourced from PubChem (CID 59460273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).