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

C12H13F2NO4 — CID 117435271

IUPAC2-amino-3-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]propanoic acid
SMILESCC(F)(F)c1cc2c(cc1CC(N)C(=O)O)OCO2
InChIInChI=1S/C12H13F2NO4/c1-12(13,14)7-4-10-9(18-5-19-10)3-6(7)2-8(15)11(16)17/h3-4,8H,2,5,15H2,1H3,(H,16,17)
InChIKeyKZXKMBLZDBEZNQ-UHFFFAOYSA-N
MW273.24 g/mol
LogP1.48
Rot. Bonds4

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

2-amino-3-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]propanoic acid (PubChem CID 117435271) has the molecular formula C12H13F2NO4 and a molecular weight of 273.24 g/mol. Its IUPAC name is 2-amino-3-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]propanoic acid
PubChem CID117435271
Molecular FormulaC12H13F2NO4
Molecular Weight273.24 g/mol
Exact Mass273.08
IUPAC Name2-amino-3-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]propanoic acid
SMILESCC(F)(F)c1cc2c(cc1CC(N)C(=O)O)OCO2
InChIInChI=1S/C12H13F2NO4/c1-12(13,14)7-4-10-9(18-5-19-10)3-6(7)2-8(15)11(16)17/h3-4,8H,2,5,15H2,1H3,(H,16,17)
InChIKeyKZXKMBLZDBEZNQ-UHFFFAOYSA-N
XLogP1.48
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-4-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]butanoic acid
CID 117463327
2-amino-3-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117381037
1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]propan-2-ol
CID 117353229
1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]-N-methylmethanamine
CID 84692547
2-methyl-3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propanoic acid
CID 117468767
(2S)-2-amino-3-[5-methyl-2-(trifluoromethyl)phenyl]propanoic acid
CID 93478155
[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methanol
CID 84693364
3-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]-3-methylbutanoic acid
CID 117453604
2-amino-3-(4H-1,3-benzodioxin-7-yl)propanoic acid
CID 82392055
3-amino-2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]propanoic acid
CID 117485386
2-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]ethanamine
CID 84703800
2-amino-3-(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)propanoic acid
CID 117322838

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]propanoic acid?
The IUPAC name of 2-amino-3-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]propanoic acid (CID 117435271) is 2-amino-3-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]propanoic acid is CC(F)(F)c1cc2c(cc1CC(N)C(=O)O)OCO2.
What is the InChIKey of 2-amino-3-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]propanoic acid?
The InChIKey is KZXKMBLZDBEZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO4/c1-12(13,14)7-4-10-9(18-5-19-10)3-6(7)2-8(15)11(16)17/h3-4,8H,2,5,15H2,1H3,(H,16,17).
What are the key properties of 2-amino-3-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]propanoic acid?
2-amino-3-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]propanoic acid has a molecular weight of 273.24 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 2-amino-3-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]propanoic acid is sourced from PubChem (CID 117435271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).