ethyl 2-(2-cyanoethyl)-5-(trifluoromethyl)benzoate

C13H12F3NO2 — CID 134644302

IUPACethyl 2-(2-cyanoethyl)-5-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cc(C(F)(F)F)ccc1CCC#N
InChIInChI=1S/C13H12F3NO2/c1-2-19-12(18)11-8-10(13(14,15)16)6-5-9(11)4-3-7-17/h5-6,8H,2-4H2,1H3
InChIKeyNUBXWZPAZBHBOB-UHFFFAOYSA-N
MW271.24 g/mol
LogP3.34
Rot. Bonds4

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

ethyl 2-(2-cyanoethyl)-5-(trifluoromethyl)benzoate (PubChem CID 134644302) has the molecular formula C13H12F3NO2 and a molecular weight of 271.24 g/mol. Its IUPAC name is ethyl 2-(2-cyanoethyl)-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 2-(2-cyanoethyl)-5-(trifluoromethyl)benzoate
PubChem CID134644302
Molecular FormulaC13H12F3NO2
Molecular Weight271.24 g/mol
Exact Mass271.08
IUPAC Nameethyl 2-(2-cyanoethyl)-5-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cc(C(F)(F)F)ccc1CCC#N
InChIInChI=1S/C13H12F3NO2/c1-2-19-12(18)11-8-10(13(14,15)16)6-5-9(11)4-3-7-17/h5-6,8H,2-4H2,1H3
InChIKeyNUBXWZPAZBHBOB-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-(3-ethoxy-3-oxopropyl)-5-(trifluoromethyl)benzoate
CID 134644955
ethyl 2-(2-cyanoethyl)-5-iodobenzoate
CID 134642684
ethyl 2-cyano-5-(trifluoromethyl)benzoate
CID 134643261
ethyl 4-(2-cyanoethyl)-3-(trifluoromethoxy)benzoate
CID 134643745
ethyl 3-(2-cyanoethyl)-4-ethylbenzoate
CID 134642932
ethyl 2-bromo-5-(trifluoromethyl)benzoate
CID 46311281
ethyl 2-(bromomethyl)-5-(2-cyanoethyl)benzoate
CID 134648738
ethyl 2-(2-cyanoethyl)-6-(trifluoromethyl)benzoate
CID 134640914
ethyl 3-(2-cyanoethyl)-4-methylbenzoate
CID 134614849
ethyl 4-(bromomethyl)-3-(2-cyanoethyl)benzoate
CID 134648742
ethyl 2-(3-bromopropyl)-4-(trifluoromethyl)benzoate
CID 134644303
ethyl 3-(2-cyanoethyl)-2-iodobenzoate
CID 134643825

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-cyanoethyl)-5-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 2-(2-cyanoethyl)-5-(trifluoromethyl)benzoate (CID 134644302) is ethyl 2-(2-cyanoethyl)-5-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 2-(2-cyanoethyl)-5-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 2-(2-cyanoethyl)-5-(trifluoromethyl)benzoate is CCOC(=O)c1cc(C(F)(F)F)ccc1CCC#N.
What is the InChIKey of ethyl 2-(2-cyanoethyl)-5-(trifluoromethyl)benzoate?
The InChIKey is NUBXWZPAZBHBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO2/c1-2-19-12(18)11-8-10(13(14,15)16)6-5-9(11)4-3-7-17/h5-6,8H,2-4H2,1H3.
What are the key properties of ethyl 2-(2-cyanoethyl)-5-(trifluoromethyl)benzoate?
ethyl 2-(2-cyanoethyl)-5-(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)-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 134644302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).