3-amino-2-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]propanoic acid

C11H11F2NO4 — CID 117401121

IUPAC3-amino-2-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]propanoic acid
SMILESNCC(C(=O)O)c1cc2c(cc1C(F)F)OCO2
InChIInChI=1S/C11H11F2NO4/c12-10(13)6-2-9-8(17-4-18-9)1-5(6)7(3-14)11(15)16/h1-2,7,10H,3-4,14H2,(H,15,16)
InChIKeyAKWANNPNVFYJSL-UHFFFAOYSA-N
MW259.21 g/mol
LogP1.48
Rot. Bonds4

About 3-amino-2-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]propanoic acid

3-amino-2-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]propanoic acid (PubChem CID 117401121) has the molecular formula C11H11F2NO4 and a molecular weight of 259.21 g/mol. Its IUPAC name is 3-amino-2-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-amino-2-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]propanoic acid
PubChem CID117401121
Molecular FormulaC11H11F2NO4
Molecular Weight259.21 g/mol
Exact Mass259.07
IUPAC Name3-amino-2-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]propanoic acid
SMILESNCC(C(=O)O)c1cc2c(cc1C(F)F)OCO2
InChIInChI=1S/C11H11F2NO4/c12-10(13)6-2-9-8(17-4-18-9)1-5(6)7(3-14)11(15)16/h1-2,7,10H,3-4,14H2,(H,15,16)
InChIKeyAKWANNPNVFYJSL-UHFFFAOYSA-N
XLogP1.48
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.21
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]-2-oxoacetic acid
CID 117361783
3-amino-2-(6-chloro-4H-1,3-benzodioxin-7-yl)propanoic acid
CID 117397486
3-amino-2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]propanoic acid
CID 117485386
3-amino-2-(6-methoxy-4H-1,3-benzodioxin-7-yl)propanoic acid
CID 117385454
3-amino-2-(4-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid
CID 117381011
3-amino-2-(6,7-dimethyl-1,3-benzodioxol-4-yl)propanoic acid
CID 117346383
3-amino-2-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117430640
3-amino-2-(2,4,5-trifluorophenyl)propanoic acid
CID 84684316
3-amino-2-[4-(difluoromethyl)-2-hydroxyphenyl]propanoic acid
CID 84694286
3-amino-2-[5-(trifluoromethyl)-1,3-benzodioxol-4-yl]propanoic acid
CID 117443751
3-amino-2-[3-(difluoromethyl)-2-methoxyphenyl]propanoic acid
CID 117364253
3-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 82392056

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]propanoic acid?
The IUPAC name of 3-amino-2-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]propanoic acid (CID 117401121) is 3-amino-2-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]propanoic acid.
What is the SMILES notation for 3-amino-2-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]propanoic acid?
The canonical SMILES for 3-amino-2-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]propanoic acid is NCC(C(=O)O)c1cc2c(cc1C(F)F)OCO2.
What is the InChIKey of 3-amino-2-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]propanoic acid?
The InChIKey is AKWANNPNVFYJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO4/c12-10(13)6-2-9-8(17-4-18-9)1-5(6)7(3-14)11(15)16/h1-2,7,10H,3-4,14H2,(H,15,16).
What are the key properties of 3-amino-2-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]propanoic acid?
3-amino-2-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]propanoic acid has a molecular weight of 259.21 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]propanoic acid is sourced from PubChem (CID 117401121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).