ethyl 2-cyano-4-hydroxy-5-(trifluoromethoxy)benzoate

C11H8F3NO4 — CID 134644581

IUPACethyl 2-cyano-4-hydroxy-5-(trifluoromethoxy)benzoate
SMILESCCOC(=O)c1cc(OC(F)(F)F)c(O)cc1C#N
InChIInChI=1S/C11H8F3NO4/c1-2-18-10(17)7-4-9(19-11(12,13)14)8(16)3-6(7)5-15/h3-4,16H,2H2,1H3
InChIKeyLOCCXDYGYONACY-UHFFFAOYSA-N
MW275.18 g/mol
LogP2.34
Rot. Bonds3

About ethyl 2-cyano-4-hydroxy-5-(trifluoromethoxy)benzoate

ethyl 2-cyano-4-hydroxy-5-(trifluoromethoxy)benzoate (PubChem CID 134644581) has the molecular formula C11H8F3NO4 and a molecular weight of 275.18 g/mol. Its IUPAC name is ethyl 2-cyano-4-hydroxy-5-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Nameethyl 2-cyano-4-hydroxy-5-(trifluoromethoxy)benzoate
PubChem CID134644581
Molecular FormulaC11H8F3NO4
Molecular Weight275.18 g/mol
Exact Mass275.04
IUPAC Nameethyl 2-cyano-4-hydroxy-5-(trifluoromethoxy)benzoate
SMILESCCOC(=O)c1cc(OC(F)(F)F)c(O)cc1C#N
InChIInChI=1S/C11H8F3NO4/c1-2-18-10(17)7-4-9(19-11(12,13)14)8(16)3-6(7)5-15/h3-4,16H,2H2,1H3
InChIKeyLOCCXDYGYONACY-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 4-chloro-2-cyano-5-(trifluoromethoxy)benzoate
CID 134651088
ethyl 5-chloro-2-cyano-4-(trifluoromethoxy)benzoate
CID 134651094
ethyl 2-(chloromethyl)-4-cyano-5-(trifluoromethoxy)benzoate
CID 134651248
ethyl 2-cyano-4-(trifluoromethoxy)benzoate
CID 134644777
ethyl 5-cyano-2-sulfanyl-4-(trifluoromethoxy)benzoate
CID 134643367
ethyl 4-cyano-3-hydroxy-5-(trifluoromethoxy)benzoate
CID 134645461
ethyl 4-cyano-5-(difluoromethyl)-2-(trifluoromethoxy)benzoate
CID 134643660
ethyl 4-(bromomethyl)-5-cyano-2-(trifluoromethoxy)benzoate
CID 134650767
ethyl 3-cyano-2-methyl-5-(trifluoromethoxy)benzoate
CID 134633011
ethyl 4,5-diamino-2-cyanobenzoate
CID 134651440
ethyl 3-cyano-2-iodo-5-(trifluoromethoxy)benzoate
CID 134643383
ethyl 2-cyano-5-(difluoromethyl)-3-(trifluoromethoxy)benzoate
CID 134645499

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-4-hydroxy-5-(trifluoromethoxy)benzoate?
The IUPAC name of ethyl 2-cyano-4-hydroxy-5-(trifluoromethoxy)benzoate (CID 134644581) is ethyl 2-cyano-4-hydroxy-5-(trifluoromethoxy)benzoate.
What is the SMILES notation for ethyl 2-cyano-4-hydroxy-5-(trifluoromethoxy)benzoate?
The canonical SMILES for ethyl 2-cyano-4-hydroxy-5-(trifluoromethoxy)benzoate is CCOC(=O)c1cc(OC(F)(F)F)c(O)cc1C#N.
What is the InChIKey of ethyl 2-cyano-4-hydroxy-5-(trifluoromethoxy)benzoate?
The InChIKey is LOCCXDYGYONACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO4/c1-2-18-10(17)7-4-9(19-11(12,13)14)8(16)3-6(7)5-15/h3-4,16H,2H2,1H3.
What are the key properties of ethyl 2-cyano-4-hydroxy-5-(trifluoromethoxy)benzoate?
ethyl 2-cyano-4-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 2-cyano-4-hydroxy-5-(trifluoromethoxy)benzoate is sourced from PubChem (CID 134644581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).