3-amino-2-(4,6-difluoro-1-benzofuran-7-yl)propanoic acid

C11H9F2NO3 — CID 117354378

IUPAC3-amino-2-(4,6-difluoro-1-benzofuran-7-yl)propanoic acid
SMILESNCC(C(=O)O)c1c(F)cc(F)c2ccoc12
InChIInChI=1S/C11H9F2NO3/c12-7-3-8(13)9(6(4-14)11(15)16)10-5(7)1-2-17-10/h1-3,6H,4,14H2,(H,15,16)
InChIKeyXNERUQDSDQPGDS-UHFFFAOYSA-N
MW241.19 g/mol
LogP1.84
Rot. Bonds3

About 3-amino-2-(4,6-difluoro-1-benzofuran-7-yl)propanoic acid

3-amino-2-(4,6-difluoro-1-benzofuran-7-yl)propanoic acid (PubChem CID 117354378) has the molecular formula C11H9F2NO3 and a molecular weight of 241.19 g/mol. Its IUPAC name is 3-amino-2-(4,6-difluoro-1-benzofuran-7-yl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(4,6-difluoro-1-benzofuran-7-yl)propanoic acid
PubChem CID117354378
Molecular FormulaC11H9F2NO3
Molecular Weight241.19 g/mol
Exact Mass241.06
IUPAC Name3-amino-2-(4,6-difluoro-1-benzofuran-7-yl)propanoic acid
SMILESNCC(C(=O)O)c1c(F)cc(F)c2ccoc12
InChIInChI=1S/C11H9F2NO3/c12-7-3-8(13)9(6(4-14)11(15)16)10-5(7)1-2-17-10/h1-3,6H,4,14H2,(H,15,16)
InChIKeyXNERUQDSDQPGDS-UHFFFAOYSA-N
XLogP1.84
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.19
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-2-(6-fluoro-1-benzofuran-7-yl)propanoic acid
CID 117319085
2-(5,7-difluoro-1-benzofuran-4-yl)propan-1-amine
CID 117301032
2-(4,6-difluoro-1-benzofuran-5-yl)butanoic acid
CID 84800371
3-amino-2-(2-chloro-6-fluoro-4-hydroxyphenyl)propanoic acid
CID 84796511
ethyl 2-(5,7-difluoro-1-benzofuran-4-yl)-2-hydroxyacetate
CID 117393392
3-amino-2-(2,4,5-trifluorophenyl)propanoic acid
CID 84684316
3-amino-2-(2,6-difluoro-3-hydroxyphenyl)propanoic acid
CID 84785065
3-(5,7-difluoro-1-benzofuran-4-yl)butan-1-amine
CID 117322960
3-amino-2-(6-fluoro-2-hydroxy-3-methylphenyl)propanoic acid
CID 84679521
3-amino-2-(5,7-difluoro-1H-indol-6-yl)propanoic acid
CID 117352563
3-amino-2-(2,6-difluoro-3,5-dimethylphenyl)propanoic acid
CID 84792620
3-amino-2-(3-fluoro-2-methoxy-6-methylphenyl)propanoic acid
CID 84691052

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(4,6-difluoro-1-benzofuran-7-yl)propanoic acid?
The IUPAC name of 3-amino-2-(4,6-difluoro-1-benzofuran-7-yl)propanoic acid (CID 117354378) is 3-amino-2-(4,6-difluoro-1-benzofuran-7-yl)propanoic acid.
What is the SMILES notation for 3-amino-2-(4,6-difluoro-1-benzofuran-7-yl)propanoic acid?
The canonical SMILES for 3-amino-2-(4,6-difluoro-1-benzofuran-7-yl)propanoic acid is NCC(C(=O)O)c1c(F)cc(F)c2ccoc12.
What is the InChIKey of 3-amino-2-(4,6-difluoro-1-benzofuran-7-yl)propanoic acid?
The InChIKey is XNERUQDSDQPGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO3/c12-7-3-8(13)9(6(4-14)11(15)16)10-5(7)1-2-17-10/h1-3,6H,4,14H2,(H,15,16).
What are the key properties of 3-amino-2-(4,6-difluoro-1-benzofuran-7-yl)propanoic acid?
3-amino-2-(4,6-difluoro-1-benzofuran-7-yl)propanoic acid has a molecular weight of 241.19 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(4,6-difluoro-1-benzofuran-7-yl)propanoic acid is sourced from PubChem (CID 117354378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).