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

C11H10F3NO4 — CID 117443751

IUPAC3-amino-2-[5-(trifluoromethyl)-1,3-benzodioxol-4-yl]propanoic acid
SMILESNCC(C(=O)O)c1c(C(F)(F)F)ccc2c1OCO2
InChIInChI=1S/C11H10F3NO4/c12-11(13,14)6-1-2-7-9(19-4-18-7)8(6)5(3-15)10(16)17/h1-2,5H,3-4,15H2,(H,16,17)
InChIKeyPKGPUTJUJIOZGH-UHFFFAOYSA-N
MW277.20 g/mol
LogP1.56
Rot. Bonds3

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

3-amino-2-[5-(trifluoromethyl)-1,3-benzodioxol-4-yl]propanoic acid (PubChem CID 117443751) has the molecular formula C11H10F3NO4 and a molecular weight of 277.20 g/mol. Its IUPAC name is 3-amino-2-[5-(trifluoromethyl)-1,3-benzodioxol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-amino-2-[5-(trifluoromethyl)-1,3-benzodioxol-4-yl]propanoic acid
PubChem CID117443751
Molecular FormulaC11H10F3NO4
Molecular Weight277.20 g/mol
Exact Mass277.06
IUPAC Name3-amino-2-[5-(trifluoromethyl)-1,3-benzodioxol-4-yl]propanoic acid
SMILESNCC(C(=O)O)c1c(C(F)(F)F)ccc2c1OCO2
InChIInChI=1S/C11H10F3NO4/c12-11(13,14)6-1-2-7-9(19-4-18-7)8(6)5(3-15)10(16)17/h1-2,5H,3-4,15H2,(H,16,17)
InChIKeyPKGPUTJUJIOZGH-UHFFFAOYSA-N
XLogP1.56
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-2-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid
CID 117470303
2-amino-1-[5-(trifluoromethyl)-1,3-benzodioxol-4-yl]ethanol
CID 84706927
3-amino-2-(4-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid
CID 117381011
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
3-amino-2-[2-bromo-6-(trifluoromethyl)phenyl]propanoic acid
CID 117496566
3-amino-2-[2-methyl-6-(trifluoromethyl)phenyl]propanoic acid
CID 84706093
3-amino-2-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]propanoic acid
CID 117116272
2-amino-2-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]ethanol
CID 84711051
3-amino-2-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]propanoic acid
CID 117401121
3-amino-2-(6-chloro-4H-1,3-benzodioxin-5-yl)propanoic acid
CID 117397484
[1-[5-(trifluoromethyl)-1,3-benzodioxol-4-yl]cyclobutyl]methanamine
CID 117435342

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[5-(trifluoromethyl)-1,3-benzodioxol-4-yl]propanoic acid?
The IUPAC name of 3-amino-2-[5-(trifluoromethyl)-1,3-benzodioxol-4-yl]propanoic acid (CID 117443751) is 3-amino-2-[5-(trifluoromethyl)-1,3-benzodioxol-4-yl]propanoic acid.
What is the SMILES notation for 3-amino-2-[5-(trifluoromethyl)-1,3-benzodioxol-4-yl]propanoic acid?
The canonical SMILES for 3-amino-2-[5-(trifluoromethyl)-1,3-benzodioxol-4-yl]propanoic acid is NCC(C(=O)O)c1c(C(F)(F)F)ccc2c1OCO2.
What is the InChIKey of 3-amino-2-[5-(trifluoromethyl)-1,3-benzodioxol-4-yl]propanoic acid?
The InChIKey is PKGPUTJUJIOZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO4/c12-11(13,14)6-1-2-7-9(19-4-18-7)8(6)5(3-15)10(16)17/h1-2,5H,3-4,15H2,(H,16,17).
What are the key properties of 3-amino-2-[5-(trifluoromethyl)-1,3-benzodioxol-4-yl]propanoic acid?
3-amino-2-[5-(trifluoromethyl)-1,3-benzodioxol-4-yl]propanoic acid has a molecular weight of 277.20 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[5-(trifluoromethyl)-1,3-benzodioxol-4-yl]propanoic acid is sourced from PubChem (CID 117443751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).