2-aminobutanediamide;2,2,2-trifluoroacetic acid

C6H10F3N3O4 — CID 174898653

IUPAC2-aminobutanediamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)CC(N)C(N)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C4H9N3O2.C2HF3O2/c5-2(4(7)9)1-3(6)8;3-2(4,5)1(6)7/h2H,1,5H2,(H2,6,8)(H2,7,9);(H,6,7)
InChIKeyJOVCCJITSZXQJZ-UHFFFAOYSA-N
MW245.16 g/mol
LogP-1.69
Rot. Bonds3

About 2-aminobutanediamide;2,2,2-trifluoroacetic acid

2-aminobutanediamide;2,2,2-trifluoroacetic acid (PubChem CID 174898653) has the molecular formula C6H10F3N3O4 and a molecular weight of 245.16 g/mol. Its IUPAC name is 2-aminobutanediamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-aminobutanediamide;2,2,2-trifluoroacetic acid
PubChem CID174898653
Molecular FormulaC6H10F3N3O4
Molecular Weight245.16 g/mol
Exact Mass245.06
IUPAC Name2-aminobutanediamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)CC(N)C(N)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C4H9N3O2.C2HF3O2/c5-2(4(7)9)1-3(6)8;3-2(4,5)1(6)7/h2H,1,5H2,(H2,6,8)(H2,7,9);(H,6,7)
InChIKeyJOVCCJITSZXQJZ-UHFFFAOYSA-N
XLogP-1.69
TPSA149.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.16
LogP ≤ 5-1.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-aminobutanediamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-aminobutanediamide;2,2,2-trifluoroacetic acid (CID 174898653) is 2-aminobutanediamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-aminobutanediamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-aminobutanediamide;2,2,2-trifluoroacetic acid is NC(=O)CC(N)C(N)=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-aminobutanediamide;2,2,2-trifluoroacetic acid?
The InChIKey is JOVCCJITSZXQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9N3O2.C2HF3O2/c5-2(4(7)9)1-3(6)8;3-2(4,5)1(6)7/h2H,1,5H2,(H2,6,8)(H2,7,9);(H,6,7).
What are the key properties of 2-aminobutanediamide;2,2,2-trifluoroacetic acid?
2-aminobutanediamide;2,2,2-trifluoroacetic acid has a molecular weight of 245.16 g/mol, XLogP of -1.69, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobutanediamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174898653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).