ethyl 4-cyano-3-methoxy-2-(trifluoromethoxy)benzoate

C12H10F3NO4 — CID 134642160

IUPACethyl 4-cyano-3-methoxy-2-(trifluoromethoxy)benzoate
SMILESCCOC(=O)c1ccc(C#N)c(OC)c1OC(F)(F)F
InChIInChI=1S/C12H10F3NO4/c1-3-19-11(17)8-5-4-7(6-16)9(18-2)10(8)20-12(13,14)15/h4-5H,3H2,1-2H3
InChIKeyAUVGRGSOMBJHIV-UHFFFAOYSA-N
MW289.21 g/mol
LogP2.64
Rot. Bonds4

About ethyl 4-cyano-3-methoxy-2-(trifluoromethoxy)benzoate

ethyl 4-cyano-3-methoxy-2-(trifluoromethoxy)benzoate (PubChem CID 134642160) has the molecular formula C12H10F3NO4 and a molecular weight of 289.21 g/mol. Its IUPAC name is ethyl 4-cyano-3-methoxy-2-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Nameethyl 4-cyano-3-methoxy-2-(trifluoromethoxy)benzoate
PubChem CID134642160
Molecular FormulaC12H10F3NO4
Molecular Weight289.21 g/mol
Exact Mass289.06
IUPAC Nameethyl 4-cyano-3-methoxy-2-(trifluoromethoxy)benzoate
SMILESCCOC(=O)c1ccc(C#N)c(OC)c1OC(F)(F)F
InChIInChI=1S/C12H10F3NO4/c1-3-19-11(17)8-5-4-7(6-16)9(18-2)10(8)20-12(13,14)15/h4-5H,3H2,1-2H3
InChIKeyAUVGRGSOMBJHIV-UHFFFAOYSA-N
XLogP2.64
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(chloromethyl)-4-cyano-2-(trifluoromethoxy)benzoate
CID 134651257
ethyl 3-cyano-4-methyl-2-(trifluoromethoxy)benzoate
CID 134633042
ethyl 3-cyano-4-fluoro-2-(trifluoromethoxy)benzoate
CID 134641544
ethyl 2-cyano-4-(trifluoromethoxy)benzoate
CID 134644777
ethyl 4-cyano-2-methoxy-3-nitrobenzoate
CID 134643310
methyl 3-(aminomethyl)-4-cyano-2-(trifluoromethoxy)benzoate
CID 134645635
ethyl 4-cyano-2,3-dihydroxybenzoate
CID 131533373
ethyl 2-[4-cyano-2-hydroxy-3-(trifluoromethoxy)phenyl]acetate
CID 134655659
ethyl 6-cyano-3-(difluoromethyl)-2-(trifluoromethoxy)benzoate
CID 134643662
methyl 4-cyano-2-sulfanyl-3-(trifluoromethoxy)benzoate
CID 134647943
ethyl 3-cyano-2-methyl-5-(trifluoromethoxy)benzoate
CID 134633011
ethyl 4-cyano-3-fluoro-2-methylbenzoate
CID 134633399

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-3-methoxy-2-(trifluoromethoxy)benzoate?
The IUPAC name of ethyl 4-cyano-3-methoxy-2-(trifluoromethoxy)benzoate (CID 134642160) is ethyl 4-cyano-3-methoxy-2-(trifluoromethoxy)benzoate.
What is the SMILES notation for ethyl 4-cyano-3-methoxy-2-(trifluoromethoxy)benzoate?
The canonical SMILES for ethyl 4-cyano-3-methoxy-2-(trifluoromethoxy)benzoate is CCOC(=O)c1ccc(C#N)c(OC)c1OC(F)(F)F.
What is the InChIKey of ethyl 4-cyano-3-methoxy-2-(trifluoromethoxy)benzoate?
The InChIKey is AUVGRGSOMBJHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO4/c1-3-19-11(17)8-5-4-7(6-16)9(18-2)10(8)20-12(13,14)15/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 4-cyano-3-methoxy-2-(trifluoromethoxy)benzoate?
ethyl 4-cyano-3-methoxy-2-(trifluoromethoxy)benzoate has a molecular weight of 289.21 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-3-methoxy-2-(trifluoromethoxy)benzoate is sourced from PubChem (CID 134642160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).