ethyl 3-cyano-5-ethyl-2-(trifluoromethyl)benzoate

C13H12F3NO2 — CID 134642269

IUPACethyl 3-cyano-5-ethyl-2-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cc(CC)cc(C#N)c1C(F)(F)F
InChIInChI=1S/C13H12F3NO2/c1-3-8-5-9(7-17)11(13(14,15)16)10(6-8)12(18)19-4-2/h5-6H,3-4H2,1-2H3
InChIKeyPZKKUYPYMKJMHZ-UHFFFAOYSA-N
MW271.24 g/mol
LogP3.32
Rot. Bonds3

About ethyl 3-cyano-5-ethyl-2-(trifluoromethyl)benzoate

ethyl 3-cyano-5-ethyl-2-(trifluoromethyl)benzoate (PubChem CID 134642269) has the molecular formula C13H12F3NO2 and a molecular weight of 271.24 g/mol. Its IUPAC name is ethyl 3-cyano-5-ethyl-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 3-cyano-5-ethyl-2-(trifluoromethyl)benzoate
PubChem CID134642269
Molecular FormulaC13H12F3NO2
Molecular Weight271.24 g/mol
Exact Mass271.08
IUPAC Nameethyl 3-cyano-5-ethyl-2-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cc(CC)cc(C#N)c1C(F)(F)F
InChIInChI=1S/C13H12F3NO2/c1-3-8-5-9(7-17)11(13(14,15)16)10(6-8)12(18)19-4-2/h5-6H,3-4H2,1-2H3
InChIKeyPZKKUYPYMKJMHZ-UHFFFAOYSA-N
XLogP3.32
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-cyano-5-methoxy-2-(trifluoromethyl)benzoate
CID 134642165
ethyl 3-cyano-2-(difluoromethyl)-5-ethylbenzoate
CID 134614746
ethyl 2-(chloromethyl)-3-cyano-5-ethylbenzoate
CID 134651201
ethyl 2-cyano-5-ethyl-4-(trifluoromethyl)benzoate
CID 134643658
ethyl 2-cyano-4-ethyl-5-(trifluoromethyl)benzoate
CID 134643656
ethyl 4-cyano-2-methyl-5-(trifluoromethyl)benzoate
CID 134633384
ethyl 2-cyano-5-(trifluoromethyl)benzoate
CID 134643261
ethyl 5-cyano-2-fluoro-4-(trifluoromethyl)benzoate
CID 134644132
ethyl 2-[5-(bromomethyl)-3-cyano-2-(trifluoromethyl)phenyl]acetate
CID 134653005
ethyl 5-(chloromethyl)-3-cyano-2-methylbenzoate
CID 131612895
ethyl 5-(aminomethyl)-3-cyano-2-(difluoromethyl)benzoate
CID 134650235
ethyl 4-cyano-5-methoxy-2-(trifluoromethyl)benzoate
CID 134640970

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-5-ethyl-2-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 3-cyano-5-ethyl-2-(trifluoromethyl)benzoate (CID 134642269) is ethyl 3-cyano-5-ethyl-2-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 3-cyano-5-ethyl-2-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 3-cyano-5-ethyl-2-(trifluoromethyl)benzoate is CCOC(=O)c1cc(CC)cc(C#N)c1C(F)(F)F.
What is the InChIKey of ethyl 3-cyano-5-ethyl-2-(trifluoromethyl)benzoate?
The InChIKey is PZKKUYPYMKJMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO2/c1-3-8-5-9(7-17)11(13(14,15)16)10(6-8)12(18)19-4-2/h5-6H,3-4H2,1-2H3.
What are the key properties of ethyl 3-cyano-5-ethyl-2-(trifluoromethyl)benzoate?
ethyl 3-cyano-5-ethyl-2-(trifluoromethyl)benzoate has a molecular weight of 271.24 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-5-ethyl-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 134642269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).