ethyl 4-(2-cyanoethyl)-3-(trifluoromethoxy)benzoate

C13H12F3NO3 — CID 134643745

IUPACethyl 4-(2-cyanoethyl)-3-(trifluoromethoxy)benzoate
SMILESCCOC(=O)c1ccc(CCC#N)c(OC(F)(F)F)c1
InChIInChI=1S/C13H12F3NO3/c1-2-19-12(18)10-6-5-9(4-3-7-17)11(8-10)20-13(14,15)16/h5-6,8H,2-4H2,1H3
InChIKeyCLNVSPPHTAMDSX-UHFFFAOYSA-N
MW287.24 g/mol
LogP3.22
Rot. Bonds5

About ethyl 4-(2-cyanoethyl)-3-(trifluoromethoxy)benzoate

ethyl 4-(2-cyanoethyl)-3-(trifluoromethoxy)benzoate (PubChem CID 134643745) has the molecular formula C13H12F3NO3 and a molecular weight of 287.24 g/mol. Its IUPAC name is ethyl 4-(2-cyanoethyl)-3-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Nameethyl 4-(2-cyanoethyl)-3-(trifluoromethoxy)benzoate
PubChem CID134643745
Molecular FormulaC13H12F3NO3
Molecular Weight287.24 g/mol
Exact Mass287.08
IUPAC Nameethyl 4-(2-cyanoethyl)-3-(trifluoromethoxy)benzoate
SMILESCCOC(=O)c1ccc(CCC#N)c(OC(F)(F)F)c1
InChIInChI=1S/C13H12F3NO3/c1-2-19-12(18)10-6-5-9(4-3-7-17)11(8-10)20-13(14,15)16/h5-6,8H,2-4H2,1H3
InChIKeyCLNVSPPHTAMDSX-UHFFFAOYSA-N
XLogP3.22
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(2-cyanoethyl)-4-ethylbenzoate
CID 134642932
ethyl 3-(2-cyanoethyl)-4-methylbenzoate
CID 134614849
ethyl 4-(bromomethyl)-3-(2-cyanoethyl)benzoate
CID 134648742
ethyl 2-(2-cyanoethyl)-5-(trifluoromethyl)benzoate
CID 134644302
ethyl 4-cyano-3-hydroxy-5-(trifluoromethoxy)benzoate
CID 134645461
methyl 4-ethyl-3-(trifluoromethoxy)benzoate
CID 59382476
2-[4-(2-cyanoethyl)-3-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 134657969
ethyl 3-(chloromethyl)-4-cyano-5-(trifluoromethoxy)benzoate
CID 134651258
ethyl 3-chloro-4-cyano-5-(trifluoromethoxy)benzoate
CID 134651083
ethyl 2-cyano-6-ethyl-3-(trifluoromethoxy)benzoate
CID 134614915
ethyl 2-(chloromethyl)-4-cyano-5-(trifluoromethoxy)benzoate
CID 134651248
ethyl 2-(2-cyanoethyl)-5-iodobenzoate
CID 134642684

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-cyanoethyl)-3-(trifluoromethoxy)benzoate?
The IUPAC name of ethyl 4-(2-cyanoethyl)-3-(trifluoromethoxy)benzoate (CID 134643745) is ethyl 4-(2-cyanoethyl)-3-(trifluoromethoxy)benzoate.
What is the SMILES notation for ethyl 4-(2-cyanoethyl)-3-(trifluoromethoxy)benzoate?
The canonical SMILES for ethyl 4-(2-cyanoethyl)-3-(trifluoromethoxy)benzoate is CCOC(=O)c1ccc(CCC#N)c(OC(F)(F)F)c1.
What is the InChIKey of ethyl 4-(2-cyanoethyl)-3-(trifluoromethoxy)benzoate?
The InChIKey is CLNVSPPHTAMDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO3/c1-2-19-12(18)10-6-5-9(4-3-7-17)11(8-10)20-13(14,15)16/h5-6,8H,2-4H2,1H3.
What are the key properties of ethyl 4-(2-cyanoethyl)-3-(trifluoromethoxy)benzoate?
ethyl 4-(2-cyanoethyl)-3-(trifluoromethoxy)benzoate has a molecular weight of 287.24 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-cyanoethyl)-3-(trifluoromethoxy)benzoate is sourced from PubChem (CID 134643745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).