(2S)-2-amino-N,N-dimethylbutanediamide;2,2,2-trifluoroacetic acid

C8H14F3N3O4 — CID 86625690

IUPAC(2S)-2-amino-N,N-dimethylbutanediamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)[C@@H](N)CC(N)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C6H13N3O2.C2HF3O2/c1-9(2)6(11)4(7)3-5(8)10;3-2(4,5)1(6)7/h4H,3,7H2,1-2H3,(H2,8,10);(H,6,7)/t4-;/m0./s1
InChIKeyZQQGIXYSRRFKFE-WCCKRBBISA-N
MW273.21 g/mol
LogP-1.09
Rot. Bonds3

About (2S)-2-amino-N,N-dimethylbutanediamide;2,2,2-trifluoroacetic acid

(2S)-2-amino-N,N-dimethylbutanediamide;2,2,2-trifluoroacetic acid (PubChem CID 86625690) has the molecular formula C8H14F3N3O4 and a molecular weight of 273.21 g/mol. Its IUPAC name is (2S)-2-amino-N,N-dimethylbutanediamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-amino-N,N-dimethylbutanediamide;2,2,2-trifluoroacetic acid
PubChem CID86625690
Molecular FormulaC8H14F3N3O4
Molecular Weight273.21 g/mol
Exact Mass273.09
IUPAC Name(2S)-2-amino-N,N-dimethylbutanediamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)[C@@H](N)CC(N)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C6H13N3O2.C2HF3O2/c1-9(2)6(11)4(7)3-5(8)10;3-2(4,5)1(6)7/h4H,3,7H2,1-2H3,(H2,8,10);(H,6,7)/t4-;/m0./s1
InChIKeyZQQGIXYSRRFKFE-WCCKRBBISA-N
XLogP-1.09
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 5-1.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N,N-dimethylbutanediamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-amino-N,N-dimethylbutanediamide;2,2,2-trifluoroacetic acid (CID 86625690) is (2S)-2-amino-N,N-dimethylbutanediamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-amino-N,N-dimethylbutanediamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-amino-N,N-dimethylbutanediamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)[C@@H](N)CC(N)=O.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-N,N-dimethylbutanediamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZQQGIXYSRRFKFE-WCCKRBBISA-N. The full InChI is InChI=1S/C6H13N3O2.C2HF3O2/c1-9(2)6(11)4(7)3-5(8)10;3-2(4,5)1(6)7/h4H,3,7H2,1-2H3,(H2,8,10);(H,6,7)/t4-;/m0./s1.
What are the key properties of (2S)-2-amino-N,N-dimethylbutanediamide;2,2,2-trifluoroacetic acid?
(2S)-2-amino-N,N-dimethylbutanediamide;2,2,2-trifluoroacetic acid has a molecular weight of 273.21 g/mol, XLogP of -1.09, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N,N-dimethylbutanediamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86625690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).