4-amino-4-(6-fluoro-2,3-dihydro-1-benzofuran-7-yl)butanoic acid

C12H14FNO3 — CID 117350314

IUPAC4-amino-4-(6-fluoro-2,3-dihydro-1-benzofuran-7-yl)butanoic acid
SMILESNC(CCC(=O)O)c1c(F)ccc2c1OCC2
InChIInChI=1S/C12H14FNO3/c13-8-2-1-7-5-6-17-12(7)11(8)9(14)3-4-10(15)16/h1-2,9H,3-6,14H2,(H,15,16)
InChIKeyDLMFZQJDEFMZGU-UHFFFAOYSA-N
MW239.25 g/mol
LogP1.63
Rot. Bonds4

About 4-amino-4-(6-fluoro-2,3-dihydro-1-benzofuran-7-yl)butanoic acid

4-amino-4-(6-fluoro-2,3-dihydro-1-benzofuran-7-yl)butanoic acid (PubChem CID 117350314) has the molecular formula C12H14FNO3 and a molecular weight of 239.25 g/mol. Its IUPAC name is 4-amino-4-(6-fluoro-2,3-dihydro-1-benzofuran-7-yl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(6-fluoro-2,3-dihydro-1-benzofuran-7-yl)butanoic acid
PubChem CID117350314
Molecular FormulaC12H14FNO3
Molecular Weight239.25 g/mol
Exact Mass239.10
IUPAC Name4-amino-4-(6-fluoro-2,3-dihydro-1-benzofuran-7-yl)butanoic acid
SMILESNC(CCC(=O)O)c1c(F)ccc2c1OCC2
InChIInChI=1S/C12H14FNO3/c13-8-2-1-7-5-6-17-12(7)11(8)9(14)3-4-10(15)16/h1-2,9H,3-6,14H2,(H,15,16)
InChIKeyDLMFZQJDEFMZGU-UHFFFAOYSA-N
XLogP1.63
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-4-(2,3,6-trifluorophenyl)butanoic acid
CID 117337374
4-amino-4-(4-hydroxy-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)butanoic acid
CID 117447611
4-amino-4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)butanoic acid
CID 104541970
4-amino-4-(3-ethyl-2,6-difluorophenyl)butanoic acid
CID 117359447
(4R)-4-amino-4-(2,3-dihydro-1-benzofuran-5-yl)butanoic acid
CID 28744449
4-amino-4-(2,3-dihydro-1-benzofuran-5-yl)butanoic acid
CID 43209176
4-amino-4-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)butanoic acid
CID 117431935
3-amino-3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propanoic acid
CID 117390640
4-amino-4-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid
CID 117421363
(6-fluoro-2,3-dihydro-1-benzofuran-7-yl)methanol
CID 117276567
4-amino-4-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid
CID 117482161
2-amino-1-(7-fluoro-3,4-dihydro-2H-chromen-8-yl)ethanol
CID 117301278

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(6-fluoro-2,3-dihydro-1-benzofuran-7-yl)butanoic acid?
The IUPAC name of 4-amino-4-(6-fluoro-2,3-dihydro-1-benzofuran-7-yl)butanoic acid (CID 117350314) is 4-amino-4-(6-fluoro-2,3-dihydro-1-benzofuran-7-yl)butanoic acid.
What is the SMILES notation for 4-amino-4-(6-fluoro-2,3-dihydro-1-benzofuran-7-yl)butanoic acid?
The canonical SMILES for 4-amino-4-(6-fluoro-2,3-dihydro-1-benzofuran-7-yl)butanoic acid is NC(CCC(=O)O)c1c(F)ccc2c1OCC2.
What is the InChIKey of 4-amino-4-(6-fluoro-2,3-dihydro-1-benzofuran-7-yl)butanoic acid?
The InChIKey is DLMFZQJDEFMZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3/c13-8-2-1-7-5-6-17-12(7)11(8)9(14)3-4-10(15)16/h1-2,9H,3-6,14H2,(H,15,16).
What are the key properties of 4-amino-4-(6-fluoro-2,3-dihydro-1-benzofuran-7-yl)butanoic acid?
4-amino-4-(6-fluoro-2,3-dihydro-1-benzofuran-7-yl)butanoic acid has a molecular weight of 239.25 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(6-fluoro-2,3-dihydro-1-benzofuran-7-yl)butanoic acid is sourced from PubChem (CID 117350314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).