ethyl 2-cyano-3-formyl-6-(trifluoromethoxy)benzoate

C12H8F3NO4 — CID 134643532

IUPACethyl 2-cyano-3-formyl-6-(trifluoromethoxy)benzoate
SMILESCCOC(=O)c1c(OC(F)(F)F)ccc(C=O)c1C#N
InChIInChI=1S/C12H8F3NO4/c1-2-19-11(18)10-8(5-16)7(6-17)3-4-9(10)20-12(13,14)15/h3-4,6H,2H2,1H3
InChIKeySXNFYOQHITWSEP-UHFFFAOYSA-N
MW287.19 g/mol
LogP2.45
Rot. Bonds4

About ethyl 2-cyano-3-formyl-6-(trifluoromethoxy)benzoate

ethyl 2-cyano-3-formyl-6-(trifluoromethoxy)benzoate (PubChem CID 134643532) has the molecular formula C12H8F3NO4 and a molecular weight of 287.19 g/mol. Its IUPAC name is ethyl 2-cyano-3-formyl-6-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-formyl-6-(trifluoromethoxy)benzoate
PubChem CID134643532
Molecular FormulaC12H8F3NO4
Molecular Weight287.19 g/mol
Exact Mass287.04
IUPAC Nameethyl 2-cyano-3-formyl-6-(trifluoromethoxy)benzoate
SMILESCCOC(=O)c1c(OC(F)(F)F)ccc(C=O)c1C#N
InChIInChI=1S/C12H8F3NO4/c1-2-19-11(18)10-8(5-16)7(6-17)3-4-9(10)20-12(13,14)15/h3-4,6H,2H2,1H3
InChIKeySXNFYOQHITWSEP-UHFFFAOYSA-N
XLogP2.45
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.19
LogP ≤ 52.45
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-cyano-6-ethyl-3-(trifluoromethoxy)benzoate
CID 134614915
ethyl 2-cyano-6-nitro-3-(trifluoromethoxy)benzoate
CID 134643287
ethyl 2-cyano-3-fluoro-4-(trifluoromethoxy)benzoate
CID 134641655
methyl 3-(aminomethyl)-2-cyano-6-(trifluoromethoxy)benzoate
CID 134645717
ethyl 2-cyano-3-fluoro-4-formylbenzoate
CID 134643619
ethyl 4-cyano-3-hydroxy-5-(trifluoromethoxy)benzoate
CID 134645461
ethyl 2-cyano-5-(hydroxymethyl)-3-(trifluoromethoxy)benzoate
CID 134642214
ethyl 2-methoxy-6-(trifluoromethoxy)benzoate
CID 170997101
methyl 3-(chloromethyl)-2-cyano-6-(trifluoromethoxy)benzoate
CID 134646475
ethyl 2-[3-cyano-2-sulfanyl-4-(trifluoromethoxy)phenyl]acetate
CID 134655480
ethyl 2-cyano-5-(difluoromethyl)-3-(trifluoromethoxy)benzoate
CID 134645499
ethyl 3-bromo-2-cyano-4-formylbenzoate
CID 134651736

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-formyl-6-(trifluoromethoxy)benzoate?
The IUPAC name of ethyl 2-cyano-3-formyl-6-(trifluoromethoxy)benzoate (CID 134643532) is ethyl 2-cyano-3-formyl-6-(trifluoromethoxy)benzoate.
What is the SMILES notation for ethyl 2-cyano-3-formyl-6-(trifluoromethoxy)benzoate?
The canonical SMILES for ethyl 2-cyano-3-formyl-6-(trifluoromethoxy)benzoate is CCOC(=O)c1c(OC(F)(F)F)ccc(C=O)c1C#N.
What is the InChIKey of ethyl 2-cyano-3-formyl-6-(trifluoromethoxy)benzoate?
The InChIKey is SXNFYOQHITWSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO4/c1-2-19-11(18)10-8(5-16)7(6-17)3-4-9(10)20-12(13,14)15/h3-4,6H,2H2,1H3.
What are the key properties of ethyl 2-cyano-3-formyl-6-(trifluoromethoxy)benzoate?
ethyl 2-cyano-3-formyl-6-(trifluoromethoxy)benzoate has a molecular weight of 287.19 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-formyl-6-(trifluoromethoxy)benzoate is sourced from PubChem (CID 134643532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).