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

C8H6F6N2O6 — CID 139426591

IUPAC2,3-bis[(2,2,2-trifluoroacetyl)amino]butanedioic acid
SMILESO=C(O)C(NC(=O)C(F)(F)F)C(NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H6F6N2O6/c9-7(10,11)5(21)15-1(3(17)18)2(4(19)20)16-6(22)8(12,13)14/h1-2H,(H,15,21)(H,16,22)(H,17,18)(H,19,20)
InChIKeySSMVEPNEEZFHHH-UHFFFAOYSA-N
MW340.13 g/mol
LogP-0.75
Rot. Bonds5

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

2,3-bis[(2,2,2-trifluoroacetyl)amino]butanedioic acid (PubChem CID 139426591) has the molecular formula C8H6F6N2O6 and a molecular weight of 340.13 g/mol. Its IUPAC name is 2,3-bis[(2,2,2-trifluoroacetyl)amino]butanedioic acid.

Molecular Properties

Compound Name2,3-bis[(2,2,2-trifluoroacetyl)amino]butanedioic acid
PubChem CID139426591
Molecular FormulaC8H6F6N2O6
Molecular Weight340.13 g/mol
Exact Mass340.01
IUPAC Name2,3-bis[(2,2,2-trifluoroacetyl)amino]butanedioic acid
SMILESO=C(O)C(NC(=O)C(F)(F)F)C(NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H6F6N2O6/c9-7(10,11)5(21)15-1(3(17)18)2(4(19)20)16-6(22)8(12,13)14/h1-2H,(H,15,21)(H,16,22)(H,17,18)(H,19,20)
InChIKeySSMVEPNEEZFHHH-UHFFFAOYSA-N
XLogP-0.75
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.13
LogP ≤ 5-0.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis[(2,2,2-trifluoroacetyl)amino]butanedioic acid?
The IUPAC name of 2,3-bis[(2,2,2-trifluoroacetyl)amino]butanedioic acid (CID 139426591) is 2,3-bis[(2,2,2-trifluoroacetyl)amino]butanedioic acid.
What is the SMILES notation for 2,3-bis[(2,2,2-trifluoroacetyl)amino]butanedioic acid?
The canonical SMILES for 2,3-bis[(2,2,2-trifluoroacetyl)amino]butanedioic acid is O=C(O)C(NC(=O)C(F)(F)F)C(NC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of 2,3-bis[(2,2,2-trifluoroacetyl)amino]butanedioic acid?
The InChIKey is SSMVEPNEEZFHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F6N2O6/c9-7(10,11)5(21)15-1(3(17)18)2(4(19)20)16-6(22)8(12,13)14/h1-2H,(H,15,21)(H,16,22)(H,17,18)(H,19,20).
What are the key properties of 2,3-bis[(2,2,2-trifluoroacetyl)amino]butanedioic acid?
2,3-bis[(2,2,2-trifluoroacetyl)amino]butanedioic acid has a molecular weight of 340.13 g/mol, XLogP of -0.75, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(2,2,2-trifluoroacetyl)amino]butanedioic acid is sourced from PubChem (CID 139426591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).