ethyl 2-(2-cyanoethyl)-6-(difluoromethyl)benzoate

C13H13F2NO2 — CID 134642077

IUPACethyl 2-(2-cyanoethyl)-6-(difluoromethyl)benzoate
SMILESCCOC(=O)c1c(CCC#N)cccc1C(F)F
InChIInChI=1S/C13H13F2NO2/c1-2-18-13(17)11-9(6-4-8-16)5-3-7-10(11)12(14)15/h3,5,7,12H,2,4,6H2,1H3
InChIKeyPYEJSUYSLYZBKE-UHFFFAOYSA-N
MW253.25 g/mol
LogP3.26
Rot. Bonds5

About ethyl 2-(2-cyanoethyl)-6-(difluoromethyl)benzoate

ethyl 2-(2-cyanoethyl)-6-(difluoromethyl)benzoate (PubChem CID 134642077) has the molecular formula C13H13F2NO2 and a molecular weight of 253.25 g/mol. Its IUPAC name is ethyl 2-(2-cyanoethyl)-6-(difluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 2-(2-cyanoethyl)-6-(difluoromethyl)benzoate
PubChem CID134642077
Molecular FormulaC13H13F2NO2
Molecular Weight253.25 g/mol
Exact Mass253.09
IUPAC Nameethyl 2-(2-cyanoethyl)-6-(difluoromethyl)benzoate
SMILESCCOC(=O)c1c(CCC#N)cccc1C(F)F
InChIInChI=1S/C13H13F2NO2/c1-2-18-13(17)11-9(6-4-8-16)5-3-7-10(11)12(14)15/h3,5,7,12H,2,4,6H2,1H3
InChIKeyPYEJSUYSLYZBKE-UHFFFAOYSA-N
XLogP3.26
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(2-cyanoethyl)-6-ethoxybenzoate
CID 134641279
ethyl 2-(3-bromopropyl)-6-(difluoromethyl)benzoate
CID 134644460
ethyl 2-(2-cyanoethyl)-6-methoxybenzoate
CID 134641955
ethyl 2-(2-cyanoethyl)-6-(trifluoromethyl)benzoate
CID 134640914
3-(2-cyanoethyl)-2-ethoxycarbonylbenzoic acid
CID 134642474
ethyl 3-(2-cyanoethyl)-2-iodobenzoate
CID 134643825
ethyl 3-(2-cyanoethyl)-2-formylbenzoate
CID 134642027
ethyl 2,6-di(butan-2-yl)benzoate
CID 166060027
2-[2-ethoxycarbonyl-3-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134644881
ethyl 2-cyano-3-(difluoromethoxy)-6-(difluoromethyl)benzoate
CID 134651759
ethyl 3-(2-cyanoethyl)-4-methylbenzoate
CID 134614849
ethyl 3-(2-cyanoethyl)-4-ethylbenzoate
CID 134642932

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-cyanoethyl)-6-(difluoromethyl)benzoate?
The IUPAC name of ethyl 2-(2-cyanoethyl)-6-(difluoromethyl)benzoate (CID 134642077) is ethyl 2-(2-cyanoethyl)-6-(difluoromethyl)benzoate.
What is the SMILES notation for ethyl 2-(2-cyanoethyl)-6-(difluoromethyl)benzoate?
The canonical SMILES for ethyl 2-(2-cyanoethyl)-6-(difluoromethyl)benzoate is CCOC(=O)c1c(CCC#N)cccc1C(F)F.
What is the InChIKey of ethyl 2-(2-cyanoethyl)-6-(difluoromethyl)benzoate?
The InChIKey is PYEJSUYSLYZBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO2/c1-2-18-13(17)11-9(6-4-8-16)5-3-7-10(11)12(14)15/h3,5,7,12H,2,4,6H2,1H3.
What are the key properties of ethyl 2-(2-cyanoethyl)-6-(difluoromethyl)benzoate?
ethyl 2-(2-cyanoethyl)-6-(difluoromethyl)benzoate has a molecular weight of 253.25 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-cyanoethyl)-6-(difluoromethyl)benzoate is sourced from PubChem (CID 134642077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).