ethyl 3-cyano-4-methyl-2-(trifluoromethoxy)benzoate

C12H10F3NO3 — CID 134633042

IUPACethyl 3-cyano-4-methyl-2-(trifluoromethoxy)benzoate
SMILESCCOC(=O)c1ccc(C)c(C#N)c1OC(F)(F)F
InChIInChI=1S/C12H10F3NO3/c1-3-18-11(17)8-5-4-7(2)9(6-16)10(8)19-12(13,14)15/h4-5H,3H2,1-2H3
InChIKeyWNPKMCRMMDWWCP-UHFFFAOYSA-N
MW273.21 g/mol
LogP2.94
Rot. Bonds3

About ethyl 3-cyano-4-methyl-2-(trifluoromethoxy)benzoate

ethyl 3-cyano-4-methyl-2-(trifluoromethoxy)benzoate (PubChem CID 134633042) has the molecular formula C12H10F3NO3 and a molecular weight of 273.21 g/mol. Its IUPAC name is ethyl 3-cyano-4-methyl-2-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Nameethyl 3-cyano-4-methyl-2-(trifluoromethoxy)benzoate
PubChem CID134633042
Molecular FormulaC12H10F3NO3
Molecular Weight273.21 g/mol
Exact Mass273.06
IUPAC Nameethyl 3-cyano-4-methyl-2-(trifluoromethoxy)benzoate
SMILESCCOC(=O)c1ccc(C)c(C#N)c1OC(F)(F)F
InChIInChI=1S/C12H10F3NO3/c1-3-18-11(17)8-5-4-7(2)9(6-16)10(8)19-12(13,14)15/h4-5H,3H2,1-2H3
InChIKeyWNPKMCRMMDWWCP-UHFFFAOYSA-N
XLogP2.94
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 3-cyano-4-methyl-2-(trifluoromethoxy)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 3-cyano-4-fluoro-2-(trifluoromethoxy)benzoate
CID 134641544
ethyl 4-cyano-3-methoxy-2-(trifluoromethoxy)benzoate
CID 134642160
ethyl 2-cyano-3-fluoro-4-(trifluoromethoxy)benzoate
CID 134641655
ethyl 3-(chloromethyl)-4-cyano-2-(trifluoromethoxy)benzoate
CID 134651257
ethyl 2-cyano-4-(trifluoromethoxy)benzoate
CID 134644777
ethyl 2-cyano-5-(difluoromethyl)-3-(trifluoromethoxy)benzoate
CID 134645499
ethyl 3-cyano-2-fluoro-4-iodobenzoate
CID 131532626
ethyl 2-cyano-4-sulfanyl-3-(trifluoromethyl)benzoate
CID 134643325
ethyl 3-bromo-5-cyano-2-(trifluoromethoxy)benzoate
CID 134650513
ethyl 2-methyl-4-(trifluoromethoxy)benzoate
CID 134541854
ethyl 3-chloro-2-cyano-4-(trifluoromethyl)benzoate
CID 134651109
ethyl 2-cyano-5-(hydroxymethyl)-3-(trifluoromethoxy)benzoate
CID 134642214

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-4-methyl-2-(trifluoromethoxy)benzoate?
The IUPAC name of ethyl 3-cyano-4-methyl-2-(trifluoromethoxy)benzoate (CID 134633042) is ethyl 3-cyano-4-methyl-2-(trifluoromethoxy)benzoate.
What is the SMILES notation for ethyl 3-cyano-4-methyl-2-(trifluoromethoxy)benzoate?
The canonical SMILES for ethyl 3-cyano-4-methyl-2-(trifluoromethoxy)benzoate is CCOC(=O)c1ccc(C)c(C#N)c1OC(F)(F)F.
What is the InChIKey of ethyl 3-cyano-4-methyl-2-(trifluoromethoxy)benzoate?
The InChIKey is WNPKMCRMMDWWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3/c1-3-18-11(17)8-5-4-7(2)9(6-16)10(8)19-12(13,14)15/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 3-cyano-4-methyl-2-(trifluoromethoxy)benzoate?
ethyl 3-cyano-4-methyl-2-(trifluoromethoxy)benzoate has a molecular weight of 273.21 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-4-methyl-2-(trifluoromethoxy)benzoate is sourced from PubChem (CID 134633042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).