ethyl 3-[[3-(trifluoromethyl)phenyl]methoxycarbonylimino]butanoate

C15H16F3NO4 — CID 57304810

IUPACethyl 3-[[3-(trifluoromethyl)phenyl]methoxycarbonylimino]butanoate
SMILESCCOC(=O)CC(C)=NC(=O)OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H16F3NO4/c1-3-22-13(20)7-10(2)19-14(21)23-9-11-5-4-6-12(8-11)15(16,17)18/h4-6,8H,3,7,9H2,1-2H3
InChIKeyGSYYTBRKNYMGDB-UHFFFAOYSA-N
MW331.29 g/mol
LogP3.76
Rot. Bonds5

About ethyl 3-[[3-(trifluoromethyl)phenyl]methoxycarbonylimino]butanoate

ethyl 3-[[3-(trifluoromethyl)phenyl]methoxycarbonylimino]butanoate (PubChem CID 57304810) has the molecular formula C15H16F3NO4 and a molecular weight of 331.29 g/mol. Its IUPAC name is ethyl 3-[[3-(trifluoromethyl)phenyl]methoxycarbonylimino]butanoate.

Molecular Properties

Compound Nameethyl 3-[[3-(trifluoromethyl)phenyl]methoxycarbonylimino]butanoate
PubChem CID57304810
Molecular FormulaC15H16F3NO4
Molecular Weight331.29 g/mol
Exact Mass331.10
IUPAC Nameethyl 3-[[3-(trifluoromethyl)phenyl]methoxycarbonylimino]butanoate
SMILESCCOC(=O)CC(C)=NC(=O)OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H16F3NO4/c1-3-22-13(20)7-10(2)19-14(21)23-9-11-5-4-6-12(8-11)15(16,17)18/h4-6,8H,3,7,9H2,1-2H3
InChIKeyGSYYTBRKNYMGDB-UHFFFAOYSA-N
XLogP3.76
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[[3-(trifluoromethylsulfanyl)phenyl]methoxycarbonylimino]butanoate
CID 57261281
ethyl 3-oxo-4-[3-(trifluoromethyl)phenyl]butanoate
CID 45156320
ethyl 3-oxo-5-[3-(trifluoromethyl)phenyl]pent-4-enoate
CID 159565178
[2-(2-acetylhydrazinyl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 8013675
diethyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 53401794
benzyl N-[1-[3,5-bis(trifluoromethyl)phenyl]-1-oxopropan-2-ylidene]carbamate
CID 162604655
ethyl (2S)-2-amino-3-[[3-(trifluoromethyl)phenyl]methoxy]propanoate;hydrochloride
CID 68613329
[3-(trifluoromethyl)phenyl]methyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 35661532
ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]acetate
CID 12717579
methyl 2-[3-(trifluoromethyl)phenyl]acetate;molecular nitrogen
CID 175534080
[3-(trifluoromethyl)phenyl]methyl 3-aminobenzoate
CID 60665378
ethyl 4-[[2-[2-[3-(trifluoromethyl)phenyl]acetyl]oxyacetyl]amino]benzoate
CID 7767527

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-(trifluoromethyl)phenyl]methoxycarbonylimino]butanoate?
The IUPAC name of ethyl 3-[[3-(trifluoromethyl)phenyl]methoxycarbonylimino]butanoate (CID 57304810) is ethyl 3-[[3-(trifluoromethyl)phenyl]methoxycarbonylimino]butanoate.
What is the SMILES notation for ethyl 3-[[3-(trifluoromethyl)phenyl]methoxycarbonylimino]butanoate?
The canonical SMILES for ethyl 3-[[3-(trifluoromethyl)phenyl]methoxycarbonylimino]butanoate is CCOC(=O)CC(C)=NC(=O)OCc1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 3-[[3-(trifluoromethyl)phenyl]methoxycarbonylimino]butanoate?
The InChIKey is GSYYTBRKNYMGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO4/c1-3-22-13(20)7-10(2)19-14(21)23-9-11-5-4-6-12(8-11)15(16,17)18/h4-6,8H,3,7,9H2,1-2H3.
What are the key properties of ethyl 3-[[3-(trifluoromethyl)phenyl]methoxycarbonylimino]butanoate?
ethyl 3-[[3-(trifluoromethyl)phenyl]methoxycarbonylimino]butanoate has a molecular weight of 331.29 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-(trifluoromethyl)phenyl]methoxycarbonylimino]butanoate is sourced from PubChem (CID 57304810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).