ethyl 5-cyano-2-(difluoromethyl)-4-methylbenzoate

C12H11F2NO2 — CID 134614320

IUPACethyl 5-cyano-2-(difluoromethyl)-4-methylbenzoate
SMILESCCOC(=O)c1cc(C#N)c(C)cc1C(F)F
InChIInChI=1S/C12H11F2NO2/c1-3-17-12(16)10-5-8(6-15)7(2)4-9(10)11(13)14/h4-5,11H,3H2,1-2H3
InChIKeyLFABXZFFCMCUSL-UHFFFAOYSA-N
MW239.22 g/mol
LogP2.98
Rot. Bonds3

About ethyl 5-cyano-2-(difluoromethyl)-4-methylbenzoate

ethyl 5-cyano-2-(difluoromethyl)-4-methylbenzoate (PubChem CID 134614320) has the molecular formula C12H11F2NO2 and a molecular weight of 239.22 g/mol. Its IUPAC name is ethyl 5-cyano-2-(difluoromethyl)-4-methylbenzoate.

Molecular Properties

Compound Nameethyl 5-cyano-2-(difluoromethyl)-4-methylbenzoate
PubChem CID134614320
Molecular FormulaC12H11F2NO2
Molecular Weight239.22 g/mol
Exact Mass239.08
IUPAC Nameethyl 5-cyano-2-(difluoromethyl)-4-methylbenzoate
SMILESCCOC(=O)c1cc(C#N)c(C)cc1C(F)F
InChIInChI=1S/C12H11F2NO2/c1-3-17-12(16)10-5-8(6-15)7(2)4-9(10)11(13)14/h4-5,11H,3H2,1-2H3
InChIKeyLFABXZFFCMCUSL-UHFFFAOYSA-N
XLogP2.98
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.22
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 5-cyano-4-(difluoromethyl)-2-methylbenzoate
CID 134614253
methyl 5-cyano-2-(difluoromethyl)-4-methylbenzoate
CID 134646953
ethyl 4-cyano-2-(difluoromethyl)-5-ethylbenzoate
CID 134614504
ethyl 2-(bromomethyl)-5-cyano-4-(difluoromethyl)benzoate
CID 134650646
ethyl 5-cyano-4-(difluoromethyl)-2-(trifluoromethylsulfanyl)benzoate
CID 134643664
ethyl 5-cyano-2-(hydroxymethyl)-4-methylbenzoate
CID 134633601
ethyl 2-cyano-5-(difluoromethyl)-4-(trifluoromethyl)benzoate
CID 134641692
ethyl 4-cyano-5-(difluoromethyl)-2-nitrobenzoate
CID 134643654
ethyl 5-cyano-2-formyl-4-methylbenzoate
CID 134633597
ethyl 4-cyano-5-(difluoromethyl)-2-(trifluoromethoxy)benzoate
CID 134643660
methyl 5-cyano-4-(difluoromethyl)-2-methylbenzoate
CID 134649599
ethyl 3-cyano-2-(difluoromethyl)-5-ethylbenzoate
CID 134614746

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-2-(difluoromethyl)-4-methylbenzoate?
The IUPAC name of ethyl 5-cyano-2-(difluoromethyl)-4-methylbenzoate (CID 134614320) is ethyl 5-cyano-2-(difluoromethyl)-4-methylbenzoate.
What is the SMILES notation for ethyl 5-cyano-2-(difluoromethyl)-4-methylbenzoate?
The canonical SMILES for ethyl 5-cyano-2-(difluoromethyl)-4-methylbenzoate is CCOC(=O)c1cc(C#N)c(C)cc1C(F)F.
What is the InChIKey of ethyl 5-cyano-2-(difluoromethyl)-4-methylbenzoate?
The InChIKey is LFABXZFFCMCUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO2/c1-3-17-12(16)10-5-8(6-15)7(2)4-9(10)11(13)14/h4-5,11H,3H2,1-2H3.
What are the key properties of ethyl 5-cyano-2-(difluoromethyl)-4-methylbenzoate?
ethyl 5-cyano-2-(difluoromethyl)-4-methylbenzoate has a molecular weight of 239.22 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-2-(difluoromethyl)-4-methylbenzoate is sourced from PubChem (CID 134614320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).