ethyl 3-cyano-2-(difluoromethyl)-5-ethylbenzoate

C13H13F2NO2 — CID 134614746

IUPACethyl 3-cyano-2-(difluoromethyl)-5-ethylbenzoate
SMILESCCOC(=O)c1cc(CC)cc(C#N)c1C(F)F
InChIInChI=1S/C13H13F2NO2/c1-3-8-5-9(7-16)11(12(14)15)10(6-8)13(17)18-4-2/h5-6,12H,3-4H2,1-2H3
InChIKeyWMMDTYDTHUSUAO-UHFFFAOYSA-N
MW253.25 g/mol
LogP3.23
Rot. Bonds4

About ethyl 3-cyano-2-(difluoromethyl)-5-ethylbenzoate

ethyl 3-cyano-2-(difluoromethyl)-5-ethylbenzoate (PubChem CID 134614746) has the molecular formula C13H13F2NO2 and a molecular weight of 253.25 g/mol. Its IUPAC name is ethyl 3-cyano-2-(difluoromethyl)-5-ethylbenzoate.

Molecular Properties

Compound Nameethyl 3-cyano-2-(difluoromethyl)-5-ethylbenzoate
PubChem CID134614746
Molecular FormulaC13H13F2NO2
Molecular Weight253.25 g/mol
Exact Mass253.09
IUPAC Nameethyl 3-cyano-2-(difluoromethyl)-5-ethylbenzoate
SMILESCCOC(=O)c1cc(CC)cc(C#N)c1C(F)F
InChIInChI=1S/C13H13F2NO2/c1-3-8-5-9(7-16)11(12(14)15)10(6-8)13(17)18-4-2/h5-6,12H,3-4H2,1-2H3
InChIKeyWMMDTYDTHUSUAO-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-(aminomethyl)-3-cyano-2-(difluoromethyl)benzoate
CID 134650235
ethyl 5-(chloromethyl)-3-cyano-2-(difluoromethyl)benzoate
CID 134651196
methyl 3-cyano-2-(difluoromethyl)-5-ethylbenzoate
CID 134613776
ethyl 3-cyano-2-(difluoromethyl)-5-(trifluoromethoxy)benzoate
CID 134644846
ethyl 3-cyano-5-ethyl-2-(trifluoromethyl)benzoate
CID 134642269
ethyl 5-cyano-4-(difluoromethyl)-2-methylbenzoate
CID 134614253
ethyl 2-(chloromethyl)-3-cyano-5-ethylbenzoate
CID 134651201
ethyl 4-cyano-2-(difluoromethyl)-3-hydroxybenzoate
CID 134644856
ethyl 4-cyano-2-(difluoromethyl)-5-ethylbenzoate
CID 134614504
ethyl 4-cyano-5-(difluoromethyl)-6-iodopyridine-2-carboxylate
CID 134661200
ethyl 2-bromo-4-cyano-3-(difluoromethyl)benzoate
CID 134650269
ethyl 5-cyano-2-(difluoromethyl)-4-methylbenzoate
CID 134614320

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-2-(difluoromethyl)-5-ethylbenzoate?
The IUPAC name of ethyl 3-cyano-2-(difluoromethyl)-5-ethylbenzoate (CID 134614746) is ethyl 3-cyano-2-(difluoromethyl)-5-ethylbenzoate.
What is the SMILES notation for ethyl 3-cyano-2-(difluoromethyl)-5-ethylbenzoate?
The canonical SMILES for ethyl 3-cyano-2-(difluoromethyl)-5-ethylbenzoate is CCOC(=O)c1cc(CC)cc(C#N)c1C(F)F.
What is the InChIKey of ethyl 3-cyano-2-(difluoromethyl)-5-ethylbenzoate?
The InChIKey is WMMDTYDTHUSUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO2/c1-3-8-5-9(7-16)11(12(14)15)10(6-8)13(17)18-4-2/h5-6,12H,3-4H2,1-2H3.
What are the key properties of ethyl 3-cyano-2-(difluoromethyl)-5-ethylbenzoate?
ethyl 3-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 3-cyano-2-(difluoromethyl)-5-ethylbenzoate is sourced from PubChem (CID 134614746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).