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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Related Compounds

copper;1,1,1,5,5,5-hexafluoropentane-2,4-dione
CID 15360935
calcium;1,1,1,5,5,5-hexafluoropentane-2,4-dione;hydride
CID 173351670
4-amino-4-methyliminobutanamide
CID 87596187
samarium;1,1,1-trifluoropentane-2,4-dione
CID 174544017
1,1,1-trifluoropentane-2,4-dione;zirconium
CID 87257091
CID 158271114
CID 158271114
methane;1,1,1-trifluoropentane-2,4-dione
CID 160600044
tert-butyl 3-amino-3-methyliminopropanoate;ethane
CID 142912028
lithium;hydride;1,1,1-trifluoropentane-2,4-dione
CID 173192040
1,1,1-trifluoro-4-methylimino-4-phenylbutan-2-one
CID 7392503
ethyl 4,4,4-trifluoro-3-oxobutanoate;hydrate
CID 88628841
2-methoxyethyl 4,4,4-trifluoro-3-oxobutanoate
CID 139223532

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).