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

C11H8F3NO2 — CID 134648142

IUPACmethyl 2-cyano-4-methyl-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)c(C)cc1C#N
InChIInChI=1S/C11H8F3NO2/c1-6-3-7(5-15)8(10(16)17-2)4-9(6)11(12,13)14/h3-4H,1-2H3
InChIKeyLLKUWIJTCKGZKV-UHFFFAOYSA-N
MW243.18 g/mol
LogP2.67
Rot. Bonds1

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

methyl 2-cyano-4-methyl-5-(trifluoromethyl)benzoate (PubChem CID 134648142) has the molecular formula C11H8F3NO2 and a molecular weight of 243.18 g/mol. Its IUPAC name is methyl 2-cyano-4-methyl-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-cyano-4-methyl-5-(trifluoromethyl)benzoate
PubChem CID134648142
Molecular FormulaC11H8F3NO2
Molecular Weight243.18 g/mol
Exact Mass243.05
IUPAC Namemethyl 2-cyano-4-methyl-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)c(C)cc1C#N
InChIInChI=1S/C11H8F3NO2/c1-6-3-7(5-15)8(10(16)17-2)4-9(6)11(12,13)14/h3-4H,1-2H3
InChIKeyLLKUWIJTCKGZKV-UHFFFAOYSA-N
XLogP2.67
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-cyano-4-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

methyl 2-cyano-4-iodo-5-(trifluoromethyl)benzoate
CID 134647756
methyl 4-chloro-2-cyano-5-(trifluoromethyl)benzoate
CID 134646163
methyl 5-(chloromethyl)-2-cyano-4-(trifluoromethyl)benzoate
CID 134646488
methyl 4-cyano-2-(hydroxymethyl)-5-(trifluoromethyl)benzoate
CID 134647548
methyl 2-cyano-5-(trifluoromethyl)benzoate
CID 134648235
ethyl 4-cyano-2-methyl-5-(trifluoromethyl)benzoate
CID 134633384
methyl 2-cyano-4-methyl-5-methylsulfonylbenzoate
CID 22101383
methyl 5-(aminomethyl)-2-cyano-4-methylbenzoate
CID 131493610
methyl 4-cyano-5-(trifluoromethoxy)-2-(trifluoromethyl)benzoate
CID 134648198
methyl 4-(bromomethyl)-5-cyano-2-(trifluoromethyl)benzoate
CID 134646065
ethyl 2-cyano-4-ethyl-5-(trifluoromethyl)benzoate
CID 134643656
methyl 2-(chloromethyl)-5-cyano-4-(trifluoromethyl)benzoate
CID 134646434

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-4-methyl-5-(trifluoromethyl)benzoate?
The IUPAC name of methyl 2-cyano-4-methyl-5-(trifluoromethyl)benzoate (CID 134648142) is methyl 2-cyano-4-methyl-5-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 2-cyano-4-methyl-5-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 2-cyano-4-methyl-5-(trifluoromethyl)benzoate is COC(=O)c1cc(C(F)(F)F)c(C)cc1C#N.
What is the InChIKey of methyl 2-cyano-4-methyl-5-(trifluoromethyl)benzoate?
The InChIKey is LLKUWIJTCKGZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO2/c1-6-3-7(5-15)8(10(16)17-2)4-9(6)11(12,13)14/h3-4H,1-2H3.
What are the key properties of methyl 2-cyano-4-methyl-5-(trifluoromethyl)benzoate?
methyl 2-cyano-4-methyl-5-(trifluoromethyl)benzoate has a molecular weight of 243.18 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-4-methyl-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 134648142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).