ethyl 3,3,3-trifluoro-2-phenyliminopropanoate

C11H10F3NO2 — CID 15273553

IUPACethyl 3,3,3-trifluoro-2-phenyliminopropanoate
SMILESCCOC(=O)/C(=N\c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H10F3NO2/c1-2-17-10(16)9(11(12,13)14)15-8-6-4-3-5-7-8/h3-7H,2H2,1H3/b15-9+
InChIKeyVGUYMQLXSHIHPM-OQLLNIDSSA-N
MW245.20 g/mol
LogP2.88
Rot. Bonds3

About ethyl 3,3,3-trifluoro-2-phenyliminopropanoate

ethyl 3,3,3-trifluoro-2-phenyliminopropanoate (PubChem CID 15273553) has the molecular formula C11H10F3NO2 and a molecular weight of 245.20 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-phenyliminopropanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-phenyliminopropanoate
PubChem CID15273553
Molecular FormulaC11H10F3NO2
Molecular Weight245.20 g/mol
Exact Mass245.07
IUPAC Nameethyl 3,3,3-trifluoro-2-phenyliminopropanoate
SMILESCCOC(=O)/C(=N\c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H10F3NO2/c1-2-17-10(16)9(11(12,13)14)15-8-6-4-3-5-7-8/h3-7H,2H2,1H3/b15-9+
InChIKeyVGUYMQLXSHIHPM-OQLLNIDSSA-N
XLogP2.88
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.20
LogP ≤ 52.88
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

ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-phenyliminobutanoate
CID 169213573
ethyl 2-(4-chlorophenyl)imino-3,3,3-trifluoropropanoate
CID 15273554
ethyl (2R)-4,4,4-trifluoro-2-methyl-3-phenyliminobutanoate
CID 98115152
ethyl 3-oxo-2-phenyliminobutanoate
CID 12761518
ethyl 2-phenyliminobutanoate
CID 158237119
ethyl (2E)-3,3,3-trifluoro-2-hydroxyiminopropanoate
CID 46222834
ethyl (E)-4-oxo-4-phenyl-2-(trifluoromethyl)but-2-enoate
CID 102449794
ethyl (E)-2-fluoro-3-phenylbut-2-enoate
CID 12705934
ethyl 3-tert-butylimino-2-(C,N-diphenylcarbonimidoyl)prop-2-enoate
CID 134921737
sodium 1-ethoxy-N-phenylmethanimidate
CID 23666386
ethyl (Z)-2-fluoro-5-phenyl-3-(trifluoromethyl)pent-2-en-4-ynoate
CID 15321242
ethyl 3-hydroxy-2-(phenyliminomethyl)but-2-enoate
CID 135534056

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,3-trifluoro-2-phenyliminopropanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-phenyliminopropanoate (CID 15273553) is ethyl 3,3,3-trifluoro-2-phenyliminopropanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-phenyliminopropanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-phenyliminopropanoate is CCOC(=O)/C(=N\c1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-phenyliminopropanoate?
The InChIKey is VGUYMQLXSHIHPM-OQLLNIDSSA-N. The full InChI is InChI=1S/C11H10F3NO2/c1-2-17-10(16)9(11(12,13)14)15-8-6-4-3-5-7-8/h3-7H,2H2,1H3/b15-9+.
What are the key properties of ethyl 3,3,3-trifluoro-2-phenyliminopropanoate?
ethyl 3,3,3-trifluoro-2-phenyliminopropanoate has a molecular weight of 245.20 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoro-2-phenyliminopropanoate is sourced from PubChem (CID 15273553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).