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

C13H12F3NO3 — CID 134614915

IUPACethyl 2-cyano-6-ethyl-3-(trifluoromethoxy)benzoate
SMILESCCOC(=O)c1c(CC)ccc(OC(F)(F)F)c1C#N
InChIInChI=1S/C13H12F3NO3/c1-3-8-5-6-10(20-13(14,15)16)9(7-17)11(8)12(18)19-4-2/h5-6H,3-4H2,1-2H3
InChIKeyGHUMNNGTVWHGRU-UHFFFAOYSA-N
MW287.24 g/mol
LogP3.20
Rot. Bonds4

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

ethyl 2-cyano-6-ethyl-3-(trifluoromethoxy)benzoate (PubChem CID 134614915) has the molecular formula C13H12F3NO3 and a molecular weight of 287.24 g/mol. Its IUPAC name is ethyl 2-cyano-6-ethyl-3-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Nameethyl 2-cyano-6-ethyl-3-(trifluoromethoxy)benzoate
PubChem CID134614915
Molecular FormulaC13H12F3NO3
Molecular Weight287.24 g/mol
Exact Mass287.08
IUPAC Nameethyl 2-cyano-6-ethyl-3-(trifluoromethoxy)benzoate
SMILESCCOC(=O)c1c(CC)ccc(OC(F)(F)F)c1C#N
InChIInChI=1S/C13H12F3NO3/c1-3-8-5-6-10(20-13(14,15)16)9(7-17)11(8)12(18)19-4-2/h5-6H,3-4H2,1-2H3
InChIKeyGHUMNNGTVWHGRU-UHFFFAOYSA-N
XLogP3.20
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-cyano-6-nitro-3-(trifluoromethoxy)benzoate
CID 134643287
ethyl 2-cyano-6-ethyl-3-methoxybenzoate
CID 134614907
ethyl 2-cyano-3-formyl-6-(trifluoromethoxy)benzoate
CID 134643532
ethyl 2-[3-cyano-2-sulfanyl-4-(trifluoromethoxy)phenyl]acetate
CID 134655480
ethyl 2-cyano-3-fluoro-4-(trifluoromethoxy)benzoate
CID 134641655
ethyl 2-cyano-6-ethyl-3-sulfanylbenzoate
CID 134614909
ethyl 2-cyano-6-(hydroxymethyl)-3-methoxybenzoate
CID 134641477
ethyl 2-[3-bromo-2-cyano-4-(trifluoromethoxy)phenyl]acetate
CID 134652711
ethyl 6-(chloromethyl)-2-cyano-3-methoxybenzoate
CID 134651306
ethyl 2-cyano-3-ethyl-6-(trifluoromethylsulfanyl)benzoate
CID 134645261
methyl 3-(aminomethyl)-2-cyano-6-(trifluoromethoxy)benzoate
CID 134645717
ethyl 3-(chloromethyl)-4-cyano-5-(trifluoromethoxy)benzoate
CID 134651258

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-6-ethyl-3-(trifluoromethoxy)benzoate?
The IUPAC name of ethyl 2-cyano-6-ethyl-3-(trifluoromethoxy)benzoate (CID 134614915) is ethyl 2-cyano-6-ethyl-3-(trifluoromethoxy)benzoate.
What is the SMILES notation for ethyl 2-cyano-6-ethyl-3-(trifluoromethoxy)benzoate?
The canonical SMILES for ethyl 2-cyano-6-ethyl-3-(trifluoromethoxy)benzoate is CCOC(=O)c1c(CC)ccc(OC(F)(F)F)c1C#N.
What is the InChIKey of ethyl 2-cyano-6-ethyl-3-(trifluoromethoxy)benzoate?
The InChIKey is GHUMNNGTVWHGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO3/c1-3-8-5-6-10(20-13(14,15)16)9(7-17)11(8)12(18)19-4-2/h5-6H,3-4H2,1-2H3.
What are the key properties of ethyl 2-cyano-6-ethyl-3-(trifluoromethoxy)benzoate?
ethyl 2-cyano-6-ethyl-3-(trifluoromethoxy)benzoate has a molecular weight of 287.24 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-6-ethyl-3-(trifluoromethoxy)benzoate is sourced from PubChem (CID 134614915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).