methyl 2-cyano-6-formyl-4-(trifluoromethoxy)benzoate

C11H6F3NO4 — CID 134647364

IUPACmethyl 2-cyano-6-formyl-4-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1c(C#N)cc(OC(F)(F)F)cc1C=O
InChIInChI=1S/C11H6F3NO4/c1-18-10(17)9-6(4-15)2-8(3-7(9)5-16)19-11(12,13)14/h2-3,5H,1H3
InChIKeyPELZLODLKLCJSO-UHFFFAOYSA-N
MW273.17 g/mol
LogP2.06
Rot. Bonds3

About methyl 2-cyano-6-formyl-4-(trifluoromethoxy)benzoate

methyl 2-cyano-6-formyl-4-(trifluoromethoxy)benzoate (PubChem CID 134647364) has the molecular formula C11H6F3NO4 and a molecular weight of 273.17 g/mol. Its IUPAC name is methyl 2-cyano-6-formyl-4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-cyano-6-formyl-4-(trifluoromethoxy)benzoate
PubChem CID134647364
Molecular FormulaC11H6F3NO4
Molecular Weight273.17 g/mol
Exact Mass273.02
IUPAC Namemethyl 2-cyano-6-formyl-4-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1c(C#N)cc(OC(F)(F)F)cc1C=O
InChIInChI=1S/C11H6F3NO4/c1-18-10(17)9-6(4-15)2-8(3-7(9)5-16)19-11(12,13)14/h2-3,5H,1H3
InChIKeyPELZLODLKLCJSO-UHFFFAOYSA-N
XLogP2.06
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 52.06
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

methyl 3-cyano-6-formyl-2-(trifluoromethoxy)benzoate
CID 134647371
methyl 2-cyano-4-methoxy-6-(trifluoromethoxy)benzoate
CID 134647926
methyl 2-cyano-6-(difluoromethoxy)-4-(trifluoromethoxy)benzoate
CID 134646744
ethyl 2-[2-cyano-6-formyl-4-(trifluoromethoxy)phenyl]acetate
CID 134654296
methyl 4-chloro-2-cyano-6-(trifluoromethoxy)benzoate
CID 134646205
methyl 3-cyano-6-formyl-2-(trifluoromethyl)benzoate
CID 134649622
methyl 6-bromo-3-cyano-2-(trifluoromethoxy)benzoate
CID 134649517
methyl 4-(bromomethyl)-2-cyano-6-(trifluoromethoxy)benzoate
CID 134646062
methyl 3-cyano-5-methyl-4-(trifluoromethoxy)benzoate
CID 134647699
methyl 6-cyano-3-formyl-2-hydroxybenzoate
CID 131610965
methyl 6-cyano-2-hydroxy-3-(trifluoromethoxy)benzoate
CID 134647662
methyl 3-cyano-6-(hydroxymethyl)-2-(trifluoromethoxy)benzoate
CID 134647530

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-6-formyl-4-(trifluoromethoxy)benzoate?
The IUPAC name of methyl 2-cyano-6-formyl-4-(trifluoromethoxy)benzoate (CID 134647364) is methyl 2-cyano-6-formyl-4-(trifluoromethoxy)benzoate.
What is the SMILES notation for methyl 2-cyano-6-formyl-4-(trifluoromethoxy)benzoate?
The canonical SMILES for methyl 2-cyano-6-formyl-4-(trifluoromethoxy)benzoate is COC(=O)c1c(C#N)cc(OC(F)(F)F)cc1C=O.
What is the InChIKey of methyl 2-cyano-6-formyl-4-(trifluoromethoxy)benzoate?
The InChIKey is PELZLODLKLCJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3NO4/c1-18-10(17)9-6(4-15)2-8(3-7(9)5-16)19-11(12,13)14/h2-3,5H,1H3.
What are the key properties of methyl 2-cyano-6-formyl-4-(trifluoromethoxy)benzoate?
methyl 2-cyano-6-formyl-4-(trifluoromethoxy)benzoate has a molecular weight of 273.17 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-6-formyl-4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 134647364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).