methyl 2-acetylimino-3,3,3-trifluoropropanoate

C6H6F3NO3 — CID 14825452

IUPACmethyl 2-acetylimino-3,3,3-trifluoropropanoate
SMILESCOC(=O)/C(=N\C(C)=O)C(F)(F)F
InChIInChI=1S/C6H6F3NO3/c1-3(11)10-4(5(12)13-2)6(7,8)9/h1-2H3/b10-4+
InChIKeyOSTYAFKNCFBIFA-ONNFQVAWSA-N
MW197.11 g/mol
LogP0.71
Rot. Bonds1

About methyl 2-acetylimino-3,3,3-trifluoropropanoate

methyl 2-acetylimino-3,3,3-trifluoropropanoate (PubChem CID 14825452) has the molecular formula C6H6F3NO3 and a molecular weight of 197.11 g/mol. Its IUPAC name is methyl 2-acetylimino-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Namemethyl 2-acetylimino-3,3,3-trifluoropropanoate
PubChem CID14825452
Molecular FormulaC6H6F3NO3
Molecular Weight197.11 g/mol
Exact Mass197.03
IUPAC Namemethyl 2-acetylimino-3,3,3-trifluoropropanoate
SMILESCOC(=O)/C(=N\C(C)=O)C(F)(F)F
InChIInChI=1S/C6H6F3NO3/c1-3(11)10-4(5(12)13-2)6(7,8)9/h1-2H3/b10-4+
InChIKeyOSTYAFKNCFBIFA-ONNFQVAWSA-N
XLogP0.71
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.11
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3,3,3-trifluoro-2-(2,2,2-trifluoroacetyl)iminopropanoate
CID 2760125
Methyl 2-(2,2,2-trifluoroethylimino)propanoate
CID 134862720
methyl (2E)-3,3,3-trifluoro-2-methoxycarbonyliminopropanoate
CID 13878283
Ethyl 3,3,3-trifluoro-2-(2,2,2-trifluoroacetyl)iminopropanoate
CID 2758939
Propanoic acid, 2-[(ethoxycarbonyl)imino]-3,3,3-trifluoro-, methyl ester
CID 2759848
methyl (2E)-2-ethoxycarbonylimino-3,3,3-trifluoropropanoate
CID 5706518
ethyl methyl (2Z)-2-(trifluoromethyl)-3-azabut-2-ene-1,4-dioate
CID 6197810
Methyl 3,3,3-trifluoro-2-methoxycarbonyliminopropanoate
CID 154791826
methyl (2Z)-3,3,3-trifluoro-2-methoxycarbonyliminopropanoate
CID 168442941

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetylimino-3,3,3-trifluoropropanoate?
The IUPAC name of methyl 2-acetylimino-3,3,3-trifluoropropanoate (CID 14825452) is methyl 2-acetylimino-3,3,3-trifluoropropanoate.
What is the SMILES notation for methyl 2-acetylimino-3,3,3-trifluoropropanoate?
The canonical SMILES for methyl 2-acetylimino-3,3,3-trifluoropropanoate is COC(=O)/C(=N\C(C)=O)C(F)(F)F.
What is the InChIKey of methyl 2-acetylimino-3,3,3-trifluoropropanoate?
The InChIKey is OSTYAFKNCFBIFA-ONNFQVAWSA-N. The full InChI is InChI=1S/C6H6F3NO3/c1-3(11)10-4(5(12)13-2)6(7,8)9/h1-2H3/b10-4+.
What are the key properties of methyl 2-acetylimino-3,3,3-trifluoropropanoate?
methyl 2-acetylimino-3,3,3-trifluoropropanoate has a molecular weight of 197.11 g/mol, XLogP of 0.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetylimino-3,3,3-trifluoropropanoate is sourced from PubChem (CID 14825452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).