methyl 2-cyano-3-ethyl-5-(trifluoromethyl)benzoate

C12H10F3NO2 — CID 134647101

IUPACmethyl 2-cyano-3-ethyl-5-(trifluoromethyl)benzoate
SMILESCCc1cc(C(F)(F)F)cc(C(=O)OC)c1C#N
InChIInChI=1S/C12H10F3NO2/c1-3-7-4-8(12(13,14)15)5-9(10(7)6-16)11(17)18-2/h4-5H,3H2,1-2H3
InChIKeyWFBWIMPFMSPGSU-UHFFFAOYSA-N
MW257.21 g/mol
LogP2.93
Rot. Bonds2

About methyl 2-cyano-3-ethyl-5-(trifluoromethyl)benzoate

methyl 2-cyano-3-ethyl-5-(trifluoromethyl)benzoate (PubChem CID 134647101) has the molecular formula C12H10F3NO2 and a molecular weight of 257.21 g/mol. Its IUPAC name is methyl 2-cyano-3-ethyl-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-cyano-3-ethyl-5-(trifluoromethyl)benzoate
PubChem CID134647101
Molecular FormulaC12H10F3NO2
Molecular Weight257.21 g/mol
Exact Mass257.07
IUPAC Namemethyl 2-cyano-3-ethyl-5-(trifluoromethyl)benzoate
SMILESCCc1cc(C(F)(F)F)cc(C(=O)OC)c1C#N
InChIInChI=1S/C12H10F3NO2/c1-3-7-4-8(12(13,14)15)5-9(10(7)6-16)11(17)18-2/h4-5H,3H2,1-2H3
InChIKeyWFBWIMPFMSPGSU-UHFFFAOYSA-N
XLogP2.93
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 ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(bromomethyl)-2-cyano-5-(trifluoromethyl)benzoate
CID 134645924
methyl 3-ethyl-2-fluoro-5-(trifluoromethyl)benzoate
CID 59382635
methyl 5-(chloromethyl)-2-cyano-3-ethylbenzoate
CID 131319566
methyl 2-cyano-5-(trifluoromethyl)benzoate
CID 134648235
methyl 2-cyano-3-ethylbenzoate
CID 129259589
methyl 3-cyano-2-formyl-5-(trifluoromethyl)benzoate
CID 134647393
methyl 3-(chloromethyl)-2-cyano-5-fluorobenzoate
CID 131573959
methyl 3-cyano-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-4-carboxylate
CID 133106210
ethyl 2-cyano-3-ethyl-5-fluorobenzoate
CID 134643124
methyl 2-cyano-4,5-diethylbenzoate
CID 134614015
methyl 2-cyano-3-iodo-5-(trifluoromethoxy)benzoate
CID 134647742
methyl 4-cyano-3-ethyl-5-iodobenzoate
CID 131410878

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-3-ethyl-5-(trifluoromethyl)benzoate?
The IUPAC name of methyl 2-cyano-3-ethyl-5-(trifluoromethyl)benzoate (CID 134647101) is methyl 2-cyano-3-ethyl-5-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 2-cyano-3-ethyl-5-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 2-cyano-3-ethyl-5-(trifluoromethyl)benzoate is CCc1cc(C(F)(F)F)cc(C(=O)OC)c1C#N.
What is the InChIKey of methyl 2-cyano-3-ethyl-5-(trifluoromethyl)benzoate?
The InChIKey is WFBWIMPFMSPGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO2/c1-3-7-4-8(12(13,14)15)5-9(10(7)6-16)11(17)18-2/h4-5H,3H2,1-2H3.
What are the key properties of methyl 2-cyano-3-ethyl-5-(trifluoromethyl)benzoate?
methyl 2-cyano-3-ethyl-5-(trifluoromethyl)benzoate has a molecular weight of 257.21 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-3-ethyl-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 134647101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).