ethyl 2-[2-cyano-6-formyl-4-(trifluoromethoxy)phenyl]acetate

C13H10F3NO4 — CID 134654296

IUPACethyl 2-[2-cyano-6-formyl-4-(trifluoromethoxy)phenyl]acetate
SMILESCCOC(=O)Cc1c(C#N)cc(OC(F)(F)F)cc1C=O
InChIInChI=1S/C13H10F3NO4/c1-2-20-12(19)5-11-8(6-17)3-10(4-9(11)7-18)21-13(14,15)16/h3-4,7H,2,5H2,1H3
InChIKeyVZFZOLYMIDEOQI-UHFFFAOYSA-N
MW301.22 g/mol
LogP2.37
Rot. Bonds5

About ethyl 2-[2-cyano-6-formyl-4-(trifluoromethoxy)phenyl]acetate

ethyl 2-[2-cyano-6-formyl-4-(trifluoromethoxy)phenyl]acetate (PubChem CID 134654296) has the molecular formula C13H10F3NO4 and a molecular weight of 301.22 g/mol. Its IUPAC name is ethyl 2-[2-cyano-6-formyl-4-(trifluoromethoxy)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-cyano-6-formyl-4-(trifluoromethoxy)phenyl]acetate
PubChem CID134654296
Molecular FormulaC13H10F3NO4
Molecular Weight301.22 g/mol
Exact Mass301.06
IUPAC Nameethyl 2-[2-cyano-6-formyl-4-(trifluoromethoxy)phenyl]acetate
SMILESCCOC(=O)Cc1c(C#N)cc(OC(F)(F)F)cc1C=O
InChIInChI=1S/C13H10F3NO4/c1-2-20-12(19)5-11-8(6-17)3-10(4-9(11)7-18)21-13(14,15)16/h3-4,7H,2,5H2,1H3
InChIKeyVZFZOLYMIDEOQI-UHFFFAOYSA-N
XLogP2.37
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-(bromomethyl)-6-cyano-4-(trifluoromethoxy)phenyl]acetate
CID 134652987
ethyl 2-(4-chloro-2-cyano-6-formylphenyl)acetate
CID 134652623
ethyl 2-[2-cyano-4-methoxy-6-(trifluoromethoxy)phenyl]acetate
CID 134655313
ethyl 2-[4-(aminomethyl)-2-cyano-6-(trifluoromethoxy)phenyl]acetate
CID 134652064
methyl 2-cyano-6-formyl-4-(trifluoromethoxy)benzoate
CID 134647364
ethyl 2-[2-cyano-3-hydroxy-5-(trifluoromethoxy)phenyl]acetate
CID 134653931
ethyl 2-[3-cyano-6-iodo-2-(trifluoromethoxy)phenyl]acetate
CID 134654199
2-[3-cyano-2-ethyl-5-(trifluoromethoxy)phenyl]acetic acid
CID 135743043
ethyl 3-cyano-2-methyl-5-(trifluoromethoxy)benzoate
CID 134633011
ethyl 2-[2-cyano-6-sulfanyl-4-(trifluoromethyl)phenyl]acetate
CID 134654176
ethyl 3-formyl-5-(trifluoromethoxy)benzoate
CID 164892904
ethyl 2-[2-formyl-6-(trifluoromethoxy)phenyl]acetate
CID 170998210

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-cyano-6-formyl-4-(trifluoromethoxy)phenyl]acetate?
The IUPAC name of ethyl 2-[2-cyano-6-formyl-4-(trifluoromethoxy)phenyl]acetate (CID 134654296) is ethyl 2-[2-cyano-6-formyl-4-(trifluoromethoxy)phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-cyano-6-formyl-4-(trifluoromethoxy)phenyl]acetate?
The canonical SMILES for ethyl 2-[2-cyano-6-formyl-4-(trifluoromethoxy)phenyl]acetate is CCOC(=O)Cc1c(C#N)cc(OC(F)(F)F)cc1C=O.
What is the InChIKey of ethyl 2-[2-cyano-6-formyl-4-(trifluoromethoxy)phenyl]acetate?
The InChIKey is VZFZOLYMIDEOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO4/c1-2-20-12(19)5-11-8(6-17)3-10(4-9(11)7-18)21-13(14,15)16/h3-4,7H,2,5H2,1H3.
What are the key properties of ethyl 2-[2-cyano-6-formyl-4-(trifluoromethoxy)phenyl]acetate?
ethyl 2-[2-cyano-6-formyl-4-(trifluoromethoxy)phenyl]acetate has a molecular weight of 301.22 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-cyano-6-formyl-4-(trifluoromethoxy)phenyl]acetate is sourced from PubChem (CID 134654296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).