3-[2-aminoethyl(methyl)amino]propanoic acid;2,2,2-trifluoroacetic acid

C8H15F3N2O4 — CID 86647139

IUPAC3-[2-aminoethyl(methyl)amino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCN(CCN)CCC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C6H14N2O2.C2HF3O2/c1-8(5-3-7)4-2-6(9)10;3-2(4,5)1(6)7/h2-5,7H2,1H3,(H,9,10);(H,6,7)
InChIKeyQRNFOPANDQAVKW-UHFFFAOYSA-N
MW260.21 g/mol
LogP-0.02
Rot. Bonds5

About 3-[2-aminoethyl(methyl)amino]propanoic acid;2,2,2-trifluoroacetic acid

3-[2-aminoethyl(methyl)amino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 86647139) has the molecular formula C8H15F3N2O4 and a molecular weight of 260.21 g/mol. Its IUPAC name is 3-[2-aminoethyl(methyl)amino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-aminoethyl(methyl)amino]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID86647139
Molecular FormulaC8H15F3N2O4
Molecular Weight260.21 g/mol
Exact Mass260.10
IUPAC Name3-[2-aminoethyl(methyl)amino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCN(CCN)CCC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C6H14N2O2.C2HF3O2/c1-8(5-3-7)4-2-6(9)10;3-2(4,5)1(6)7/h2-5,7H2,1H3,(H,9,10);(H,6,7)
InChIKeyQRNFOPANDQAVKW-UHFFFAOYSA-N
XLogP-0.02
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-aminoethyl(methyl)amino]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-aminoethyl(methyl)amino]propanoic acid;2,2,2-trifluoroacetic acid (CID 86647139) is 3-[2-aminoethyl(methyl)amino]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-aminoethyl(methyl)amino]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-aminoethyl(methyl)amino]propanoic acid;2,2,2-trifluoroacetic acid is CN(CCN)CCC(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[2-aminoethyl(methyl)amino]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is QRNFOPANDQAVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O2.C2HF3O2/c1-8(5-3-7)4-2-6(9)10;3-2(4,5)1(6)7/h2-5,7H2,1H3,(H,9,10);(H,6,7).
What are the key properties of 3-[2-aminoethyl(methyl)amino]propanoic acid;2,2,2-trifluoroacetic acid?
3-[2-aminoethyl(methyl)amino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 260.21 g/mol, XLogP of -0.02, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-aminoethyl(methyl)amino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86647139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).