ethyl 2-(2-cyanoethyl)-6-(trifluoromethyl)benzoate

C13H12F3NO2 — CID 134640914

IUPACethyl 2-(2-cyanoethyl)-6-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1c(CCC#N)cccc1C(F)(F)F
InChIInChI=1S/C13H12F3NO2/c1-2-19-12(18)11-9(6-4-8-17)5-3-7-10(11)13(14,15)16/h3,5,7H,2,4,6H2,1H3
InChIKeyKEQWCAKYRCDUEQ-UHFFFAOYSA-N
MW271.24 g/mol
LogP3.34
Rot. Bonds4

About ethyl 2-(2-cyanoethyl)-6-(trifluoromethyl)benzoate

ethyl 2-(2-cyanoethyl)-6-(trifluoromethyl)benzoate (PubChem CID 134640914) has the molecular formula C13H12F3NO2 and a molecular weight of 271.24 g/mol. Its IUPAC name is ethyl 2-(2-cyanoethyl)-6-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 2-(2-cyanoethyl)-6-(trifluoromethyl)benzoate
PubChem CID134640914
Molecular FormulaC13H12F3NO2
Molecular Weight271.24 g/mol
Exact Mass271.08
IUPAC Nameethyl 2-(2-cyanoethyl)-6-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1c(CCC#N)cccc1C(F)(F)F
InChIInChI=1S/C13H12F3NO2/c1-2-19-12(18)11-9(6-4-8-17)5-3-7-10(11)13(14,15)16/h3,5,7H,2,4,6H2,1H3
InChIKeyKEQWCAKYRCDUEQ-UHFFFAOYSA-N
XLogP3.34
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(2-cyanoethyl)-6-methoxybenzoate
CID 134641955
ethyl 2-(2-oxopropyl)-6-(trifluoromethyl)benzoate
CID 134640898
ethyl 2-(2-cyanoethyl)-6-(difluoromethyl)benzoate
CID 134642077
ethyl 2-(2-cyanoethyl)-6-ethoxybenzoate
CID 134641279
3-(2-cyanoethyl)-2-ethoxycarbonylbenzoic acid
CID 134642474
ethyl 2-(2-cyanoethyl)-5-(trifluoromethyl)benzoate
CID 134644302
ethyl 3-(2-cyanoethyl)-2-iodobenzoate
CID 134643825
propanenitrile;3-[2-(trifluoromethyl)phenyl]propanenitrile
CID 163942227
methyl 2-ethyl-6-(trifluoromethyl)benzoate
CID 162602543
ethyl 3-(2-cyanoethyl)-2-formylbenzoate
CID 134642027
ethyl 3-cyano-2-(hydroxymethyl)-6-(trifluoromethyl)benzoate
CID 134644098
ethyl 4-cyano-2-(hydroxymethyl)-6-(trifluoromethyl)benzoate
CID 134643457

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-cyanoethyl)-6-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 2-(2-cyanoethyl)-6-(trifluoromethyl)benzoate (CID 134640914) is ethyl 2-(2-cyanoethyl)-6-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 2-(2-cyanoethyl)-6-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 2-(2-cyanoethyl)-6-(trifluoromethyl)benzoate is CCOC(=O)c1c(CCC#N)cccc1C(F)(F)F.
What is the InChIKey of ethyl 2-(2-cyanoethyl)-6-(trifluoromethyl)benzoate?
The InChIKey is KEQWCAKYRCDUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO2/c1-2-19-12(18)11-9(6-4-8-17)5-3-7-10(11)13(14,15)16/h3,5,7H,2,4,6H2,1H3.
What are the key properties of ethyl 2-(2-cyanoethyl)-6-(trifluoromethyl)benzoate?
ethyl 2-(2-cyanoethyl)-6-(trifluoromethyl)benzoate has a molecular weight of 271.24 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-cyanoethyl)-6-(trifluoromethyl)benzoate is sourced from PubChem (CID 134640914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).