2-(2,6-difluorophenyl)-2-(prop-2-enylamino)propanoic acid

C12H13F2NO2 — CID 61341231

IUPAC2-(2,6-difluorophenyl)-2-(prop-2-enylamino)propanoic acid
SMILESC=CCNC(C)(C(=O)O)c1c(F)cccc1F
InChIInChI=1S/C12H13F2NO2/c1-3-7-15-12(2,11(16)17)10-8(13)5-4-6-9(10)14/h3-6,15H,1,7H2,2H3,(H,16,17)
InChIKeyBORJIKRUGPQGRR-UHFFFAOYSA-N
MW241.24 g/mol
LogP2.04
Rot. Bonds5

About 2-(2,6-difluorophenyl)-2-(prop-2-enylamino)propanoic acid

2-(2,6-difluorophenyl)-2-(prop-2-enylamino)propanoic acid (PubChem CID 61341231) has the molecular formula C12H13F2NO2 and a molecular weight of 241.24 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-2-(prop-2-enylamino)propanoic acid.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-2-(prop-2-enylamino)propanoic acid
PubChem CID61341231
Molecular FormulaC12H13F2NO2
Molecular Weight241.24 g/mol
Exact Mass241.09
IUPAC Name2-(2,6-difluorophenyl)-2-(prop-2-enylamino)propanoic acid
SMILESC=CCNC(C)(C(=O)O)c1c(F)cccc1F
InChIInChI=1S/C12H13F2NO2/c1-3-7-15-12(2,11(16)17)10-8(13)5-4-6-9(10)14/h3-6,15H,1,7H2,2H3,(H,16,17)
InChIKeyBORJIKRUGPQGRR-UHFFFAOYSA-N
XLogP2.04
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-2-(prop-2-enylamino)propanoic acid?
The IUPAC name of 2-(2,6-difluorophenyl)-2-(prop-2-enylamino)propanoic acid (CID 61341231) is 2-(2,6-difluorophenyl)-2-(prop-2-enylamino)propanoic acid.
What is the SMILES notation for 2-(2,6-difluorophenyl)-2-(prop-2-enylamino)propanoic acid?
The canonical SMILES for 2-(2,6-difluorophenyl)-2-(prop-2-enylamino)propanoic acid is C=CCNC(C)(C(=O)O)c1c(F)cccc1F.
What is the InChIKey of 2-(2,6-difluorophenyl)-2-(prop-2-enylamino)propanoic acid?
The InChIKey is BORJIKRUGPQGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO2/c1-3-7-15-12(2,11(16)17)10-8(13)5-4-6-9(10)14/h3-6,15H,1,7H2,2H3,(H,16,17).
What are the key properties of 2-(2,6-difluorophenyl)-2-(prop-2-enylamino)propanoic acid?
2-(2,6-difluorophenyl)-2-(prop-2-enylamino)propanoic acid has a molecular weight of 241.24 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-2-(prop-2-enylamino)propanoic acid is sourced from PubChem (CID 61341231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).