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

C13H13F2NO2 — CID 134614504

IUPACethyl 4-cyano-2-(difluoromethyl)-5-ethylbenzoate
SMILESCCOC(=O)c1cc(CC)c(C#N)cc1C(F)F
InChIInChI=1S/C13H13F2NO2/c1-3-8-5-11(13(17)18-4-2)10(12(14)15)6-9(8)7-16/h5-6,12H,3-4H2,1-2H3
InChIKeyDNYUOHHHYKFQFZ-UHFFFAOYSA-N
MW253.25 g/mol
LogP3.23
Rot. Bonds4

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

ethyl 4-cyano-2-(difluoromethyl)-5-ethylbenzoate (PubChem CID 134614504) has the molecular formula C13H13F2NO2 and a molecular weight of 253.25 g/mol. Its IUPAC name is ethyl 4-cyano-2-(difluoromethyl)-5-ethylbenzoate.

Molecular Properties

Compound Nameethyl 4-cyano-2-(difluoromethyl)-5-ethylbenzoate
PubChem CID134614504
Molecular FormulaC13H13F2NO2
Molecular Weight253.25 g/mol
Exact Mass253.09
IUPAC Nameethyl 4-cyano-2-(difluoromethyl)-5-ethylbenzoate
SMILESCCOC(=O)c1cc(CC)c(C#N)cc1C(F)F
InChIInChI=1S/C13H13F2NO2/c1-3-8-5-11(13(17)18-4-2)10(12(14)15)6-9(8)7-16/h5-6,12H,3-4H2,1-2H3
InChIKeyDNYUOHHHYKFQFZ-UHFFFAOYSA-N
XLogP3.23
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 5-cyano-2-(difluoromethyl)-4-methylbenzoate
CID 134614320
ethyl 2-[4-cyano-2-(difluoromethyl)-5-ethylphenyl]acetate
CID 134614503
ethyl 5-cyano-4-(difluoromethyl)-2-methylbenzoate
CID 134614253
ethyl 2-(bromomethyl)-5-cyano-4-(difluoromethyl)benzoate
CID 134650646
ethyl 2-bromo-4-cyano-5-ethylbenzoate
CID 134650283
ethyl 2-(aminomethyl)-5-cyano-4-ethylbenzoate
CID 134650246
ethyl 3-cyano-2-(difluoromethyl)-5-ethylbenzoate
CID 134614746
ethyl 2-cyano-5-(difluoromethyl)-4-(trifluoromethyl)benzoate
CID 134641692
ethyl 4-cyano-5-(difluoromethyl)-2-nitrobenzoate
CID 134643654
ethyl 5-cyano-4-ethyl-2-methoxybenzoate
CID 134614242
ethyl 2-[2-cyano-5-(difluoromethyl)-4-hydroxyphenyl]acetate
CID 134654491
ethyl 4-cyano-5-(difluoromethyl)-2-(trifluoromethoxy)benzoate
CID 134643660

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-2-(difluoromethyl)-5-ethylbenzoate?
The IUPAC name of ethyl 4-cyano-2-(difluoromethyl)-5-ethylbenzoate (CID 134614504) is ethyl 4-cyano-2-(difluoromethyl)-5-ethylbenzoate.
What is the SMILES notation for ethyl 4-cyano-2-(difluoromethyl)-5-ethylbenzoate?
The canonical SMILES for ethyl 4-cyano-2-(difluoromethyl)-5-ethylbenzoate is CCOC(=O)c1cc(CC)c(C#N)cc1C(F)F.
What is the InChIKey of ethyl 4-cyano-2-(difluoromethyl)-5-ethylbenzoate?
The InChIKey is DNYUOHHHYKFQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO2/c1-3-8-5-11(13(17)18-4-2)10(12(14)15)6-9(8)7-16/h5-6,12H,3-4H2,1-2H3.
What are the key properties of ethyl 4-cyano-2-(difluoromethyl)-5-ethylbenzoate?
ethyl 4-cyano-2-(difluoromethyl)-5-ethylbenzoate has a molecular weight of 253.25 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-2-(difluoromethyl)-5-ethylbenzoate is sourced from PubChem (CID 134614504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).