3-amino-3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propanoic acid

C12H12F3NO4 — CID 117470290

IUPAC3-amino-3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propanoic acid
SMILESNC(CC(=O)O)c1cc2c(cc1C(F)(F)F)OCCO2
InChIInChI=1S/C12H12F3NO4/c13-12(14,15)7-4-10-9(19-1-2-20-10)3-6(7)8(16)5-11(17)18/h3-4,8H,1-2,5,16H2,(H,17,18)
InChIKeyYNJPZCNVRZCNBS-UHFFFAOYSA-N
MW291.23 g/mol
LogP1.95
Rot. Bonds3

About 3-amino-3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propanoic acid

3-amino-3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propanoic acid (PubChem CID 117470290) has the molecular formula C12H12F3NO4 and a molecular weight of 291.23 g/mol. Its IUPAC name is 3-amino-3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propanoic acid
PubChem CID117470290
Molecular FormulaC12H12F3NO4
Molecular Weight291.23 g/mol
Exact Mass291.07
IUPAC Name3-amino-3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propanoic acid
SMILESNC(CC(=O)O)c1cc2c(cc1C(F)(F)F)OCCO2
InChIInChI=1S/C12H12F3NO4/c13-12(14,15)7-4-10-9(19-1-2-20-10)3-6(7)8(16)5-11(17)18/h3-4,8H,1-2,5,16H2,(H,17,18)
InChIKeyYNJPZCNVRZCNBS-UHFFFAOYSA-N
XLogP1.95
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 ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-2-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]ethanol
CID 84711057
3-amino-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid
CID 79021947
(3S)-3-amino-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid
CID 79015985
3-amino-3-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
CID 117431951
3,4-diamino-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid
CID 116942825
3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine
CID 117439913
4-amino-4-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]butanoic acid
CID 117463327
3-amino-3-[5-chloro-2-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid
CID 117455854
2-(methylamino)-1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]ethanol
CID 117443834
3-amino-3-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117464344
3-amino-3-[2-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid
CID 84706912
(3S)-3-amino-3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoic acid
CID 93491216

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propanoic acid?
The IUPAC name of 3-amino-3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propanoic acid (CID 117470290) is 3-amino-3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propanoic acid.
What is the SMILES notation for 3-amino-3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propanoic acid?
The canonical SMILES for 3-amino-3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propanoic acid is NC(CC(=O)O)c1cc2c(cc1C(F)(F)F)OCCO2.
What is the InChIKey of 3-amino-3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propanoic acid?
The InChIKey is YNJPZCNVRZCNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4/c13-12(14,15)7-4-10-9(19-1-2-20-10)3-6(7)8(16)5-11(17)18/h3-4,8H,1-2,5,16H2,(H,17,18).
What are the key properties of 3-amino-3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propanoic acid?
3-amino-3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propanoic acid has a molecular weight of 291.23 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propanoic acid is sourced from PubChem (CID 117470290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).