methyl 6-cyano-2-ethyl-3-(trifluoromethoxy)benzoate

C12H10F3NO3 — CID 134613349

IUPACmethyl 6-cyano-2-ethyl-3-(trifluoromethoxy)benzoate
SMILESCCc1c(OC(F)(F)F)ccc(C#N)c1C(=O)OC
InChIInChI=1S/C12H10F3NO3/c1-3-8-9(19-12(13,14)15)5-4-7(6-16)10(8)11(17)18-2/h4-5H,3H2,1-2H3
InChIKeyFGTQTIRIJQKPMY-UHFFFAOYSA-N
MW273.21 g/mol
LogP2.81
Rot. Bonds3

About methyl 6-cyano-2-ethyl-3-(trifluoromethoxy)benzoate

methyl 6-cyano-2-ethyl-3-(trifluoromethoxy)benzoate (PubChem CID 134613349) has the molecular formula C12H10F3NO3 and a molecular weight of 273.21 g/mol. Its IUPAC name is methyl 6-cyano-2-ethyl-3-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 6-cyano-2-ethyl-3-(trifluoromethoxy)benzoate
PubChem CID134613349
Molecular FormulaC12H10F3NO3
Molecular Weight273.21 g/mol
Exact Mass273.06
IUPAC Namemethyl 6-cyano-2-ethyl-3-(trifluoromethoxy)benzoate
SMILESCCc1c(OC(F)(F)F)ccc(C#N)c1C(=O)OC
InChIInChI=1S/C12H10F3NO3/c1-3-8-9(19-12(13,14)15)5-4-7(6-16)10(8)11(17)18-2/h4-5H,3H2,1-2H3
InChIKeyFGTQTIRIJQKPMY-UHFFFAOYSA-N
XLogP2.81
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 ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 6-cyano-2-hydroxy-3-(trifluoromethoxy)benzoate
CID 134647662
methyl 6-cyano-2,3-diethylbenzoate
CID 134613355
methyl 3-(aminomethyl)-6-cyano-2-ethylbenzoate
CID 134613829
methyl 2-cyano-4-methoxy-6-(trifluoromethoxy)benzoate
CID 134647926
methyl 2-(bromomethyl)-6-cyano-3-(trifluoromethyl)benzoate
CID 134646028
methyl 3-(aminomethyl)-2-cyano-6-(trifluoromethoxy)benzoate
CID 134645717
methyl 3-(chloromethyl)-2-cyano-6-(trifluoromethoxy)benzoate
CID 134646475
methyl 3-cyano-6-(hydroxymethyl)-2-(trifluoromethoxy)benzoate
CID 134647530
ethyl 2-[2-(aminomethyl)-3-cyano-6-(trifluoromethoxy)phenyl]acetate
CID 134652353
ethyl 2-[2-chloro-3-cyano-6-(trifluoromethoxy)phenyl]acetate
CID 134653312
methyl 6-bromo-3-cyano-2-(trifluoromethoxy)benzoate
CID 134649517
methyl 4-chloro-2-cyano-6-(trifluoromethoxy)benzoate
CID 134646205

Frequently Asked Questions

What is the IUPAC name of methyl 6-cyano-2-ethyl-3-(trifluoromethoxy)benzoate?
The IUPAC name of methyl 6-cyano-2-ethyl-3-(trifluoromethoxy)benzoate (CID 134613349) is methyl 6-cyano-2-ethyl-3-(trifluoromethoxy)benzoate.
What is the SMILES notation for methyl 6-cyano-2-ethyl-3-(trifluoromethoxy)benzoate?
The canonical SMILES for methyl 6-cyano-2-ethyl-3-(trifluoromethoxy)benzoate is CCc1c(OC(F)(F)F)ccc(C#N)c1C(=O)OC.
What is the InChIKey of methyl 6-cyano-2-ethyl-3-(trifluoromethoxy)benzoate?
The InChIKey is FGTQTIRIJQKPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3/c1-3-8-9(19-12(13,14)15)5-4-7(6-16)10(8)11(17)18-2/h4-5H,3H2,1-2H3.
What are the key properties of methyl 6-cyano-2-ethyl-3-(trifluoromethoxy)benzoate?
methyl 6-cyano-2-ethyl-3-(trifluoromethoxy)benzoate has a molecular weight of 273.21 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-cyano-2-ethyl-3-(trifluoromethoxy)benzoate is sourced from PubChem (CID 134613349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).