2-amino-3-[7-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid

C12H13F2NO4 — CID 117435269

IUPAC2-amino-3-[7-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid
SMILESNC(Cc1cc(C(F)F)cc2c1OCCO2)C(=O)O
InChIInChI=1S/C12H13F2NO4/c13-11(14)7-3-6(4-8(15)12(16)17)10-9(5-7)18-1-2-19-10/h3,5,8,11H,1-2,4,15H2,(H,16,17)
InChIKeyVZTAEKKVXDCOHI-UHFFFAOYSA-N
MW273.23 g/mol
LogP1.35
Rot. Bonds4

About 2-amino-3-[7-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid

2-amino-3-[7-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid (PubChem CID 117435269) has the molecular formula C12H13F2NO4 and a molecular weight of 273.23 g/mol. Its IUPAC name is 2-amino-3-[7-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[7-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid
PubChem CID117435269
Molecular FormulaC12H13F2NO4
Molecular Weight273.23 g/mol
Exact Mass273.08
IUPAC Name2-amino-3-[7-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid
SMILESNC(Cc1cc(C(F)F)cc2c1OCCO2)C(=O)O
InChIInChI=1S/C12H13F2NO4/c13-11(14)7-3-6(4-8(15)12(16)17)10-9(5-7)18-1-2-19-10/h3,5,8,11H,1-2,4,15H2,(H,16,17)
InChIKeyVZTAEKKVXDCOHI-UHFFFAOYSA-N
XLogP1.35
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.23
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid
CID 117390651
2-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]acetic acid
CID 84693299
O-[2-[7-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]ethyl]hydroxylamine
CID 117364283
2-amino-3-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117381037
1-[7-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]ethanone
CID 84691746
2-amino-3-[5-(difluoromethyl)-2-hydroxyphenyl]propanoic acid
CID 84694277
1-[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-2-one
CID 84700657
2-amino-3-(6-fluoro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117430623
2-amino-3-(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)propanoic acid
CID 117322838
2-amino-3-(7-fluoro-1-hydroxy-3,4-dihydro-2,5,1-benzodioxaborepin-8-yl)propanoic acid
CID 177167869
3-[7-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]butan-1-amine
CID 117396093
3-amino-3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117354502

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[7-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid?
The IUPAC name of 2-amino-3-[7-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid (CID 117435269) is 2-amino-3-[7-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[7-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[7-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid is NC(Cc1cc(C(F)F)cc2c1OCCO2)C(=O)O.
What is the InChIKey of 2-amino-3-[7-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid?
The InChIKey is VZTAEKKVXDCOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO4/c13-11(14)7-3-6(4-8(15)12(16)17)10-9(5-7)18-1-2-19-10/h3,5,8,11H,1-2,4,15H2,(H,16,17).
What are the key properties of 2-amino-3-[7-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid?
2-amino-3-[7-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid has a molecular weight of 273.23 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[7-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid is sourced from PubChem (CID 117435269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).