ethyl 4-cyano-2-methyl-5-(trifluoromethyl)benzoate

C12H10F3NO2 — CID 134633384

IUPACethyl 4-cyano-2-methyl-5-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cc(C(F)(F)F)c(C#N)cc1C
InChIInChI=1S/C12H10F3NO2/c1-3-18-11(17)9-5-10(12(13,14)15)8(6-16)4-7(9)2/h4-5H,3H2,1-2H3
InChIKeyXNOBQKIFFFVJMR-UHFFFAOYSA-N
MW257.21 g/mol
LogP3.06
Rot. Bonds2

About ethyl 4-cyano-2-methyl-5-(trifluoromethyl)benzoate

ethyl 4-cyano-2-methyl-5-(trifluoromethyl)benzoate (PubChem CID 134633384) has the molecular formula C12H10F3NO2 and a molecular weight of 257.21 g/mol. Its IUPAC name is ethyl 4-cyano-2-methyl-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 4-cyano-2-methyl-5-(trifluoromethyl)benzoate
PubChem CID134633384
Molecular FormulaC12H10F3NO2
Molecular Weight257.21 g/mol
Exact Mass257.07
IUPAC Nameethyl 4-cyano-2-methyl-5-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cc(C(F)(F)F)c(C#N)cc1C
InChIInChI=1S/C12H10F3NO2/c1-3-18-11(17)9-5-10(12(13,14)15)8(6-16)4-7(9)2/h4-5H,3H2,1-2H3
InChIKeyXNOBQKIFFFVJMR-UHFFFAOYSA-N
XLogP3.06
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 4-cyano-2-methyl-5-(trifluoromethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-cyano-2-fluoro-4-(trifluoromethyl)benzoate
CID 134644132
ethyl 2-cyano-4-ethyl-5-(trifluoromethyl)benzoate
CID 134643656
ethyl 2-cyano-5-ethyl-4-(trifluoromethyl)benzoate
CID 134643658
ethyl 4-cyano-5-methoxy-2-(trifluoromethyl)benzoate
CID 134640970
4-cyano-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide
CID 18925711
ethyl 2-cyano-5-(difluoromethyl)-4-(trifluoromethyl)benzoate
CID 134641692
ethyl 5-(chloromethyl)-4-cyano-2-(trifluoromethyl)benzoate
CID 134651357
ethyl 2-[2-cyano-4-methyl-5-(trifluoromethyl)phenyl]acetate
CID 134632215
ethyl 5-cyano-4-(difluoromethyl)-2-methylbenzoate
CID 134614253
ethyl 2-cyano-5-(trifluoromethyl)benzoate
CID 134643261
methyl 2-cyano-4-methyl-5-(trifluoromethyl)benzoate
CID 134648142
ethyl 3-cyano-5-ethyl-2-(trifluoromethyl)benzoate
CID 134642269

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-2-methyl-5-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 4-cyano-2-methyl-5-(trifluoromethyl)benzoate (CID 134633384) is ethyl 4-cyano-2-methyl-5-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 4-cyano-2-methyl-5-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 4-cyano-2-methyl-5-(trifluoromethyl)benzoate is CCOC(=O)c1cc(C(F)(F)F)c(C#N)cc1C.
What is the InChIKey of ethyl 4-cyano-2-methyl-5-(trifluoromethyl)benzoate?
The InChIKey is XNOBQKIFFFVJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO2/c1-3-18-11(17)9-5-10(12(13,14)15)8(6-16)4-7(9)2/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 4-cyano-2-methyl-5-(trifluoromethyl)benzoate?
ethyl 4-cyano-2-methyl-5-(trifluoromethyl)benzoate has a molecular weight of 257.21 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-2-methyl-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 134633384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).