3-[bis[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]propanoic acid

C11H15F6N3O4 — CID 89037047

IUPAC3-[bis[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]propanoic acid
SMILESO=C(O)CCN(CCNC(=O)C(F)(F)F)CCNC(=O)C(F)(F)F
InChIInChI=1S/C11H15F6N3O4/c12-10(13,14)8(23)18-2-5-20(4-1-7(21)22)6-3-19-9(24)11(15,16)17/h1-6H2,(H,18,23)(H,19,24)(H,21,22)
InChIKeyXNBYXVQEYDYFOX-UHFFFAOYSA-N
MW367.25 g/mol
LogP0.12
Rot. Bonds9

About 3-[bis[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]propanoic acid

3-[bis[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]propanoic acid (PubChem CID 89037047) has the molecular formula C11H15F6N3O4 and a molecular weight of 367.25 g/mol. Its IUPAC name is 3-[bis[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[bis[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]propanoic acid
PubChem CID89037047
Molecular FormulaC11H15F6N3O4
Molecular Weight367.25 g/mol
Exact Mass367.10
IUPAC Name3-[bis[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]propanoic acid
SMILESO=C(O)CCN(CCNC(=O)C(F)(F)F)CCNC(=O)C(F)(F)F
InChIInChI=1S/C11H15F6N3O4/c12-10(13,14)8(23)18-2-5-20(4-1-7(21)22)6-3-19-9(24)11(15,16)17/h1-6H2,(H,18,23)(H,19,24)(H,21,22)
InChIKeyXNBYXVQEYDYFOX-UHFFFAOYSA-N
XLogP0.12
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.25
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[bis[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]propanoic acid?
The IUPAC name of 3-[bis[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]propanoic acid (CID 89037047) is 3-[bis[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]propanoic acid.
What is the SMILES notation for 3-[bis[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]propanoic acid?
The canonical SMILES for 3-[bis[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]propanoic acid is O=C(O)CCN(CCNC(=O)C(F)(F)F)CCNC(=O)C(F)(F)F.
What is the InChIKey of 3-[bis[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]propanoic acid?
The InChIKey is XNBYXVQEYDYFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F6N3O4/c12-10(13,14)8(23)18-2-5-20(4-1-7(21)22)6-3-19-9(24)11(15,16)17/h1-6H2,(H,18,23)(H,19,24)(H,21,22).
What are the key properties of 3-[bis[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]propanoic acid?
3-[bis[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]propanoic acid has a molecular weight of 367.25 g/mol, XLogP of 0.12, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]propanoic acid is sourced from PubChem (CID 89037047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).