ethyl 2-cyano-5-(trifluoromethyl)benzoate

C11H8F3NO2 — CID 134643261

IUPACethyl 2-cyano-5-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cc(C(F)(F)F)ccc1C#N
InChIInChI=1S/C11H8F3NO2/c1-2-17-10(16)9-5-8(11(12,13)14)4-3-7(9)6-15/h3-5H,2H2,1H3
InChIKeyJVBWNRKXWKWMFU-UHFFFAOYSA-N
MW243.18 g/mol
LogP2.75
Rot. Bonds2

About ethyl 2-cyano-5-(trifluoromethyl)benzoate

ethyl 2-cyano-5-(trifluoromethyl)benzoate (PubChem CID 134643261) has the molecular formula C11H8F3NO2 and a molecular weight of 243.18 g/mol. Its IUPAC name is ethyl 2-cyano-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 2-cyano-5-(trifluoromethyl)benzoate
PubChem CID134643261
Molecular FormulaC11H8F3NO2
Molecular Weight243.18 g/mol
Exact Mass243.05
IUPAC Nameethyl 2-cyano-5-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cc(C(F)(F)F)ccc1C#N
InChIInChI=1S/C11H8F3NO2/c1-2-17-10(16)9-5-8(11(12,13)14)4-3-7(9)6-15/h3-5H,2H2,1H3
InChIKeyJVBWNRKXWKWMFU-UHFFFAOYSA-N
XLogP2.75
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-cyano-5-(trifluoromethyl)benzoate
CID 134648235
ethyl 2-(2-cyanoethyl)-5-(trifluoromethyl)benzoate
CID 134644302
ethyl 2-bromo-5-(trifluoromethyl)benzoate
CID 46311281
ethyl 2-cyano-5-ethyl-4-(trifluoromethyl)benzoate
CID 134643658
ethyl 2-cyano-4-ethyl-5-(trifluoromethyl)benzoate
CID 134643656
ethyl 2-[2-cyano-4-(trifluoromethyl)phenoxy]acetate
CID 59825201
ethyl 4-cyano-2-methyl-5-(trifluoromethyl)benzoate
CID 134633384
ethyl 4-cyano-5-methoxy-2-(trifluoromethyl)benzoate
CID 134640970
ethyl 3-cyano-5-methoxy-2-(trifluoromethyl)benzoate
CID 134642165
ethyl 5-cyano-2-fluoro-4-(trifluoromethyl)benzoate
CID 134644132
ethyl 2-cyano-4-(trifluoromethoxy)benzoate
CID 134644777
ethyl 2-cyano-6-hydroxy-4-(trifluoromethyl)benzoate
CID 134643116

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-5-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 2-cyano-5-(trifluoromethyl)benzoate (CID 134643261) is ethyl 2-cyano-5-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 2-cyano-5-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 2-cyano-5-(trifluoromethyl)benzoate is CCOC(=O)c1cc(C(F)(F)F)ccc1C#N.
What is the InChIKey of ethyl 2-cyano-5-(trifluoromethyl)benzoate?
The InChIKey is JVBWNRKXWKWMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO2/c1-2-17-10(16)9-5-8(11(12,13)14)4-3-7(9)6-15/h3-5H,2H2,1H3.
What are the key properties of ethyl 2-cyano-5-(trifluoromethyl)benzoate?
ethyl 2-cyano-5-(trifluoromethyl)benzoate has a molecular weight of 243.18 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 134643261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).