methyl 2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzoate

C18H16F3NO3 — CID 59934439

IUPACmethyl 2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzoate
SMILESCOC(=O)c1ccccc1CO/N=C(\C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H16F3NO3/c1-12(13-7-5-8-15(10-13)18(19,20)21)22-25-11-14-6-3-4-9-16(14)17(23)24-2/h3-10H,11H2,1-2H3/b22-12+
InChIKeyRXYUGTUTVAVIBB-WSDLNYQXSA-N
MW351.32 g/mol
LogP4.43
Rot. Bonds5

About methyl 2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzoate

methyl 2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzoate (PubChem CID 59934439) has the molecular formula C18H16F3NO3 and a molecular weight of 351.32 g/mol. Its IUPAC name is methyl 2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzoate
PubChem CID59934439
Molecular FormulaC18H16F3NO3
Molecular Weight351.32 g/mol
Exact Mass351.11
IUPAC Namemethyl 2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzoate
SMILESCOC(=O)c1ccccc1CO/N=C(\C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H16F3NO3/c1-12(13-7-5-8-15(10-13)18(19,20)21)22-25-11-14-6-3-4-9-16(14)17(23)24-2/h3-10H,11H2,1-2H3/b22-12+
InChIKeyRXYUGTUTVAVIBB-WSDLNYQXSA-N
XLogP4.43
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzoate?
The IUPAC name of methyl 2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzoate (CID 59934439) is methyl 2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzoate.
What is the SMILES notation for methyl 2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzoate?
The canonical SMILES for methyl 2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzoate is COC(=O)c1ccccc1CO/N=C(\C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzoate?
The InChIKey is RXYUGTUTVAVIBB-WSDLNYQXSA-N. The full InChI is InChI=1S/C18H16F3NO3/c1-12(13-7-5-8-15(10-13)18(19,20)21)22-25-11-14-6-3-4-9-16(14)17(23)24-2/h3-10H,11H2,1-2H3/b22-12+.
What are the key properties of methyl 2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzoate?
methyl 2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzoate has a molecular weight of 351.32 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzoate is sourced from PubChem (CID 59934439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).