ethyl 2-cyano-5-(difluoromethyl)-4-(trifluoromethyl)benzoate

C12H8F5NO2 — CID 134641692

IUPACethyl 2-cyano-5-(difluoromethyl)-4-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cc(C(F)F)c(C(F)(F)F)cc1C#N
InChIInChI=1S/C12H8F5NO2/c1-2-20-11(19)7-4-8(10(13)14)9(12(15,16)17)3-6(7)5-18/h3-4,10H,2H2,1H3
InChIKeyDQJSMVPOCUVSMD-UHFFFAOYSA-N
MW293.19 g/mol
LogP3.69
Rot. Bonds3

About ethyl 2-cyano-5-(difluoromethyl)-4-(trifluoromethyl)benzoate

ethyl 2-cyano-5-(difluoromethyl)-4-(trifluoromethyl)benzoate (PubChem CID 134641692) has the molecular formula C12H8F5NO2 and a molecular weight of 293.19 g/mol. Its IUPAC name is ethyl 2-cyano-5-(difluoromethyl)-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 2-cyano-5-(difluoromethyl)-4-(trifluoromethyl)benzoate
PubChem CID134641692
Molecular FormulaC12H8F5NO2
Molecular Weight293.19 g/mol
Exact Mass293.05
IUPAC Nameethyl 2-cyano-5-(difluoromethyl)-4-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cc(C(F)F)c(C(F)(F)F)cc1C#N
InChIInChI=1S/C12H8F5NO2/c1-2-20-11(19)7-4-8(10(13)14)9(12(15,16)17)3-6(7)5-18/h3-4,10H,2H2,1H3
InChIKeyDQJSMVPOCUVSMD-UHFFFAOYSA-N
XLogP3.69
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.19
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-cyano-5-ethyl-4-(trifluoromethyl)benzoate
CID 134643658
ethyl 2-cyano-4-ethyl-5-(trifluoromethyl)benzoate
CID 134643656
ethyl 4-cyano-5-(difluoromethyl)-2-(trifluoromethoxy)benzoate
CID 134643660
ethyl 5-cyano-4-(difluoromethyl)-2-methylbenzoate
CID 134614253
ethyl 5-cyano-4-(difluoromethyl)-2-(trifluoromethylsulfanyl)benzoate
CID 134643664
ethyl 5-cyano-2-(difluoromethyl)-4-methylbenzoate
CID 134614320
ethyl 4-cyano-2-methyl-5-(trifluoromethyl)benzoate
CID 134633384
ethyl 4-cyano-5-methoxy-2-(trifluoromethyl)benzoate
CID 134640970
ethyl 5-cyano-2-fluoro-4-(trifluoromethyl)benzoate
CID 134644132
ethyl 4-cyano-2-(difluoromethyl)-5-ethylbenzoate
CID 134614504
ethyl 5-(chloromethyl)-4-cyano-2-(trifluoromethyl)benzoate
CID 134651357
ethyl 4-cyano-5-(difluoromethyl)-2-nitrobenzoate
CID 134643654

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-5-(difluoromethyl)-4-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 2-cyano-5-(difluoromethyl)-4-(trifluoromethyl)benzoate (CID 134641692) is ethyl 2-cyano-5-(difluoromethyl)-4-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 2-cyano-5-(difluoromethyl)-4-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 2-cyano-5-(difluoromethyl)-4-(trifluoromethyl)benzoate is CCOC(=O)c1cc(C(F)F)c(C(F)(F)F)cc1C#N.
What is the InChIKey of ethyl 2-cyano-5-(difluoromethyl)-4-(trifluoromethyl)benzoate?
The InChIKey is DQJSMVPOCUVSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F5NO2/c1-2-20-11(19)7-4-8(10(13)14)9(12(15,16)17)3-6(7)5-18/h3-4,10H,2H2,1H3.
What are the key properties of ethyl 2-cyano-5-(difluoromethyl)-4-(trifluoromethyl)benzoate?
ethyl 2-cyano-5-(difluoromethyl)-4-(trifluoromethyl)benzoate has a molecular weight of 293.19 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-5-(difluoromethyl)-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 134641692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).