ethyl 4-cyano-3-hydroxy-5-(trifluoromethoxy)benzoate

C11H8F3NO4 — CID 134645461

IUPACethyl 4-cyano-3-hydroxy-5-(trifluoromethoxy)benzoate
SMILESCCOC(=O)c1cc(O)c(C#N)c(OC(F)(F)F)c1
InChIInChI=1S/C11H8F3NO4/c1-2-18-10(17)6-3-8(16)7(5-15)9(4-6)19-11(12,13)14/h3-4,16H,2H2,1H3
InChIKeyVACOVYKYEIJNIQ-UHFFFAOYSA-N
MW275.18 g/mol
LogP2.34
Rot. Bonds3

About ethyl 4-cyano-3-hydroxy-5-(trifluoromethoxy)benzoate

ethyl 4-cyano-3-hydroxy-5-(trifluoromethoxy)benzoate (PubChem CID 134645461) has the molecular formula C11H8F3NO4 and a molecular weight of 275.18 g/mol. Its IUPAC name is ethyl 4-cyano-3-hydroxy-5-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Nameethyl 4-cyano-3-hydroxy-5-(trifluoromethoxy)benzoate
PubChem CID134645461
Molecular FormulaC11H8F3NO4
Molecular Weight275.18 g/mol
Exact Mass275.04
IUPAC Nameethyl 4-cyano-3-hydroxy-5-(trifluoromethoxy)benzoate
SMILESCCOC(=O)c1cc(O)c(C#N)c(OC(F)(F)F)c1
InChIInChI=1S/C11H8F3NO4/c1-2-18-10(17)6-3-8(16)7(5-15)9(4-6)19-11(12,13)14/h3-4,16H,2H2,1H3
InChIKeyVACOVYKYEIJNIQ-UHFFFAOYSA-N
XLogP2.34
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.18
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-chloro-4-cyano-5-(trifluoromethoxy)benzoate
CID 134651083
ethyl 3-(chloromethyl)-4-cyano-5-(trifluoromethoxy)benzoate
CID 134651258
ethyl 2-cyano-4-hydroxy-5-(trifluoromethoxy)benzoate
CID 134644581
ethyl 2-cyano-5-(difluoromethyl)-3-(trifluoromethoxy)benzoate
CID 134645499
ethyl 2-cyano-5-(hydroxymethyl)-3-(trifluoromethoxy)benzoate
CID 134642214
ethyl 2-[2-cyano-3-hydroxy-5-(trifluoromethoxy)phenyl]acetate
CID 134653931
ethyl 4-cyano-3-fluoro-5-methoxybenzoate
CID 134644139
ethyl 2-cyano-6-ethyl-3-(trifluoromethoxy)benzoate
CID 134614915
ethyl 2-cyano-3-fluoro-4-(trifluoromethoxy)benzoate
CID 134641655
ethyl 4-(2-cyanoethyl)-3-(trifluoromethoxy)benzoate
CID 134643745
ethyl 4-cyano-3-(difluoromethoxy)-5-(trifluoromethyl)benzoate
CID 134642305
ethyl 4-chloro-2-cyano-5-(trifluoromethoxy)benzoate
CID 134651088

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-3-hydroxy-5-(trifluoromethoxy)benzoate?
The IUPAC name of ethyl 4-cyano-3-hydroxy-5-(trifluoromethoxy)benzoate (CID 134645461) is ethyl 4-cyano-3-hydroxy-5-(trifluoromethoxy)benzoate.
What is the SMILES notation for ethyl 4-cyano-3-hydroxy-5-(trifluoromethoxy)benzoate?
The canonical SMILES for ethyl 4-cyano-3-hydroxy-5-(trifluoromethoxy)benzoate is CCOC(=O)c1cc(O)c(C#N)c(OC(F)(F)F)c1.
What is the InChIKey of ethyl 4-cyano-3-hydroxy-5-(trifluoromethoxy)benzoate?
The InChIKey is VACOVYKYEIJNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO4/c1-2-18-10(17)6-3-8(16)7(5-15)9(4-6)19-11(12,13)14/h3-4,16H,2H2,1H3.
What are the key properties of ethyl 4-cyano-3-hydroxy-5-(trifluoromethoxy)benzoate?
ethyl 4-cyano-3-hydroxy-5-(trifluoromethoxy)benzoate has a molecular weight of 275.18 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-3-hydroxy-5-(trifluoromethoxy)benzoate is sourced from PubChem (CID 134645461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).