4,4,4-trifluoro-N'-methyl-3-oxobutanimidamide

C5H7F3N2O — CID 57210956

IUPAC4,4,4-trifluoro-N'-methyl-3-oxobutanimidamide
SMILESC/N=C(\N)CC(=O)C(F)(F)F
InChIInChI=1S/C5H7F3N2O/c1-10-4(9)2-3(11)5(6,7)8/h2H2,1H3,(H2,9,10)
InChIKeyNKSGAMGFELDROC-UHFFFAOYSA-N
MW168.12 g/mol
LogP0.49
Rot. Bonds2

About 4,4,4-trifluoro-N'-methyl-3-oxobutanimidamide

4,4,4-trifluoro-N'-methyl-3-oxobutanimidamide (PubChem CID 57210956) has the molecular formula C5H7F3N2O and a molecular weight of 168.12 g/mol. Its IUPAC name is 4,4,4-trifluoro-N'-methyl-3-oxobutanimidamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N'-methyl-3-oxobutanimidamide
PubChem CID57210956
Molecular FormulaC5H7F3N2O
Molecular Weight168.12 g/mol
Exact Mass168.05
IUPAC Name4,4,4-trifluoro-N'-methyl-3-oxobutanimidamide
SMILESC/N=C(\N)CC(=O)C(F)(F)F
InChIInChI=1S/C5H7F3N2O/c1-10-4(9)2-3(11)5(6,7)8/h2H2,1H3,(H2,9,10)
InChIKeyNKSGAMGFELDROC-UHFFFAOYSA-N
XLogP0.49
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.12
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N'-methyl-3-oxobutanimidamide?
The IUPAC name of 4,4,4-trifluoro-N'-methyl-3-oxobutanimidamide (CID 57210956) is 4,4,4-trifluoro-N'-methyl-3-oxobutanimidamide.
What is the SMILES notation for 4,4,4-trifluoro-N'-methyl-3-oxobutanimidamide?
The canonical SMILES for 4,4,4-trifluoro-N'-methyl-3-oxobutanimidamide is C/N=C(\N)CC(=O)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-N'-methyl-3-oxobutanimidamide?
The InChIKey is NKSGAMGFELDROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3N2O/c1-10-4(9)2-3(11)5(6,7)8/h2H2,1H3,(H2,9,10).
What are the key properties of 4,4,4-trifluoro-N'-methyl-3-oxobutanimidamide?
4,4,4-trifluoro-N'-methyl-3-oxobutanimidamide has a molecular weight of 168.12 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N'-methyl-3-oxobutanimidamide is sourced from PubChem (CID 57210956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).