3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]propanoic acid

C13H16FNO3 — CID 66365503

IUPAC3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)CC1Cc2cc(F)ccc2O1
InChIInChI=1S/C13H16FNO3/c1-15(5-4-13(16)17)8-11-7-9-6-10(14)2-3-12(9)18-11/h2-3,6,11H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyQIFMATCQGFRVEL-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.54
Rot. Bonds5

About 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]propanoic acid

3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]propanoic acid (PubChem CID 66365503) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]propanoic acid
PubChem CID66365503
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)CC1Cc2cc(F)ccc2O1
InChIInChI=1S/C13H16FNO3/c1-15(5-4-13(16)17)8-11-7-9-6-10(14)2-3-12(9)18-11/h2-3,6,11H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyQIFMATCQGFRVEL-UHFFFAOYSA-N
XLogP1.54
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]propanethioamide
CID 66364311
2-[carboxymethyl-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]amino]acetic acid
CID 66363950
2-(2-chloroethoxy)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-N-methylethanamine
CID 114242591
2-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79262235
2-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]acetic acid
CID 66364079
N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-N,N',2-trimethylpropane-1,3-diamine
CID 106915990
1-(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)hexan-3-one
CID 66364329
2-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-N,N-dimethylpropanamide
CID 66363325
N-[[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylbenzamide
CID 92756956
4-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-N-methylcyclohexane-1,4-diamine
CID 79121920
4-fluoro-N-[[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide
CID 92756967
3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-2-methylpropanoic acid
CID 66364862

Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]propanoic acid?
The IUPAC name of 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]propanoic acid (CID 66365503) is 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]propanoic acid is CN(CCC(=O)O)CC1Cc2cc(F)ccc2O1.
What is the InChIKey of 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]propanoic acid?
The InChIKey is QIFMATCQGFRVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-15(5-4-13(16)17)8-11-7-9-6-10(14)2-3-12(9)18-11/h2-3,6,11H,4-5,7-8H2,1H3,(H,16,17).
What are the key properties of 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]propanoic acid?
3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]propanoic acid has a molecular weight of 253.27 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]propanoic acid is sourced from PubChem (CID 66365503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).