3-(2-amino-3,5-difluorophenyl)prop-2-enoic acid

C9H7F2NO2 — CID 69422085

IUPAC3-(2-amino-3,5-difluorophenyl)prop-2-enoic acid
SMILESNc1c(F)cc(F)cc1C=CC(=O)O
InChIInChI=1S/C9H7F2NO2/c10-6-3-5(1-2-8(13)14)9(12)7(11)4-6/h1-4H,12H2,(H,13,14)
InChIKeyJPRUTSYOPLZAAE-UHFFFAOYSA-N
MW199.16 g/mol
LogP1.64
Rot. Bonds2

About 3-(2-amino-3,5-difluorophenyl)prop-2-enoic acid

3-(2-amino-3,5-difluorophenyl)prop-2-enoic acid (PubChem CID 69422085) has the molecular formula C9H7F2NO2 and a molecular weight of 199.16 g/mol. Its IUPAC name is 3-(2-amino-3,5-difluorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2-amino-3,5-difluorophenyl)prop-2-enoic acid
PubChem CID69422085
Molecular FormulaC9H7F2NO2
Molecular Weight199.16 g/mol
Exact Mass199.04
IUPAC Name3-(2-amino-3,5-difluorophenyl)prop-2-enoic acid
SMILESNc1c(F)cc(F)cc1C=CC(=O)O
InChIInChI=1S/C9H7F2NO2/c10-6-3-5(1-2-8(13)14)9(12)7(11)4-6/h1-4H,12H2,(H,13,14)
InChIKeyJPRUTSYOPLZAAE-UHFFFAOYSA-N
XLogP1.64
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.16
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-3,5-difluorophenyl)prop-2-enoic acid?
The IUPAC name of 3-(2-amino-3,5-difluorophenyl)prop-2-enoic acid (CID 69422085) is 3-(2-amino-3,5-difluorophenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(2-amino-3,5-difluorophenyl)prop-2-enoic acid?
The canonical SMILES for 3-(2-amino-3,5-difluorophenyl)prop-2-enoic acid is Nc1c(F)cc(F)cc1C=CC(=O)O.
What is the InChIKey of 3-(2-amino-3,5-difluorophenyl)prop-2-enoic acid?
The InChIKey is JPRUTSYOPLZAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2NO2/c10-6-3-5(1-2-8(13)14)9(12)7(11)4-6/h1-4H,12H2,(H,13,14).
What are the key properties of 3-(2-amino-3,5-difluorophenyl)prop-2-enoic acid?
3-(2-amino-3,5-difluorophenyl)prop-2-enoic acid has a molecular weight of 199.16 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-3,5-difluorophenyl)prop-2-enoic acid is sourced from PubChem (CID 69422085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).