3-amino-2-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid

C12H12F3NO4 — CID 117470303

IUPAC3-amino-2-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid
SMILESNCC(C(=O)O)c1c(C(F)(F)F)ccc2c1OCCO2
InChIInChI=1S/C12H12F3NO4/c13-12(14,15)7-1-2-8-10(20-4-3-19-8)9(7)6(5-16)11(17)18/h1-2,6H,3-5,16H2,(H,17,18)
InChIKeyGKHQZCLFDSTSMY-UHFFFAOYSA-N
MW291.23 g/mol
LogP1.60
Rot. Bonds3

About 3-amino-2-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid

3-amino-2-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid (PubChem CID 117470303) has the molecular formula C12H12F3NO4 and a molecular weight of 291.23 g/mol. Its IUPAC name is 3-amino-2-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-amino-2-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid
PubChem CID117470303
Molecular FormulaC12H12F3NO4
Molecular Weight291.23 g/mol
Exact Mass291.07
IUPAC Name3-amino-2-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid
SMILESNCC(C(=O)O)c1c(C(F)(F)F)ccc2c1OCCO2
InChIInChI=1S/C12H12F3NO4/c13-12(14,15)7-1-2-8-10(20-4-3-19-8)9(7)6(5-16)11(17)18/h1-2,6H,3-5,16H2,(H,17,18)
InChIKeyGKHQZCLFDSTSMY-UHFFFAOYSA-N
XLogP1.60
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-2-[5-(trifluoromethyl)-1,3-benzodioxol-4-yl]propanoic acid
CID 117443751
3-amino-2-(6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117346381
3-amino-2-(6-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117486105
2-amino-2-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]ethanol
CID 84711051
[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]methanamine
CID 84696406
3-amino-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117397479
3-amino-2-(5-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117350255
2-amino-1-[5-(trifluoromethyl)-1,3-benzodioxol-4-yl]ethanol
CID 84706927
3-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 82392056
3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]butanal
CID 117437879
3-amino-2-[2-bromo-6-(trifluoromethyl)phenyl]propanoic acid
CID 117496566
3-amino-2-[2-methyl-6-(trifluoromethyl)phenyl]propanoic acid
CID 84706093

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid?
The IUPAC name of 3-amino-2-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid (CID 117470303) is 3-amino-2-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid.
What is the SMILES notation for 3-amino-2-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid?
The canonical SMILES for 3-amino-2-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid is NCC(C(=O)O)c1c(C(F)(F)F)ccc2c1OCCO2.
What is the InChIKey of 3-amino-2-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid?
The InChIKey is GKHQZCLFDSTSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4/c13-12(14,15)7-1-2-8-10(20-4-3-19-8)9(7)6(5-16)11(17)18/h1-2,6H,3-5,16H2,(H,17,18).
What are the key properties of 3-amino-2-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid?
3-amino-2-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid has a molecular weight of 291.23 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid is sourced from PubChem (CID 117470303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).