ethyl 2-[4-cyano-2-(difluoromethyl)-6-ethylphenyl]acetate

C14H15F2NO2 — CID 134614501

IUPACethyl 2-[4-cyano-2-(difluoromethyl)-6-ethylphenyl]acetate
SMILESCCOC(=O)Cc1c(CC)cc(C#N)cc1C(F)F
InChIInChI=1S/C14H15F2NO2/c1-3-10-5-9(8-17)6-12(14(15)16)11(10)7-13(18)19-4-2/h5-6,14H,3-4,7H2,1-2H3
InChIKeyCDMKULFNVJEGIL-UHFFFAOYSA-N
MW267.27 g/mol
LogP3.16
Rot. Bonds5

About ethyl 2-[4-cyano-2-(difluoromethyl)-6-ethylphenyl]acetate

ethyl 2-[4-cyano-2-(difluoromethyl)-6-ethylphenyl]acetate (PubChem CID 134614501) has the molecular formula C14H15F2NO2 and a molecular weight of 267.27 g/mol. Its IUPAC name is ethyl 2-[4-cyano-2-(difluoromethyl)-6-ethylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-cyano-2-(difluoromethyl)-6-ethylphenyl]acetate
PubChem CID134614501
Molecular FormulaC14H15F2NO2
Molecular Weight267.27 g/mol
Exact Mass267.11
IUPAC Nameethyl 2-[4-cyano-2-(difluoromethyl)-6-ethylphenyl]acetate
SMILESCCOC(=O)Cc1c(CC)cc(C#N)cc1C(F)F
InChIInChI=1S/C14H15F2NO2/c1-3-10-5-9(8-17)6-12(14(15)16)11(10)7-13(18)19-4-2/h5-6,14H,3-4,7H2,1-2H3
InChIKeyCDMKULFNVJEGIL-UHFFFAOYSA-N
XLogP3.16
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[2-(chloromethyl)-5-cyano-3-(difluoromethyl)phenyl]acetate
CID 134632100
ethyl 2-[2-(bromomethyl)-5-cyano-3-(difluoromethyl)phenyl]acetate
CID 134652599
ethyl 2-[5-cyano-3-(difluoromethyl)-2-hydroxyphenyl]acetate
CID 134654835
ethyl 2-[5-cyano-2-(difluoromethyl)-3-methylphenyl]acetate
CID 134633590
ethyl 2-[4-cyano-2-(difluoromethyl)-5-ethylphenyl]acetate
CID 134614503
ethyl 2-[2-cyano-4-(difluoromethyl)-6-nitro-3-pyridinyl]acetate
CID 134671082
ethyl 2-[3-(bromomethyl)-5-cyano-2-ethylphenyl]acetate
CID 134614787
ethyl 2-[3-cyano-6-(difluoromethyl)-2-hydroxyphenyl]acetate
CID 134654833
ethyl 2-[2-cyano-3-(difluoromethyl)-6-(hydroxymethyl)phenyl]acetate
CID 134653748
ethyl 2-(5-cyano-2-fluoro-3-methylphenyl)acetate
CID 134633593
ethyl 2-(2-chloro-5-cyano-3-methylphenyl)acetate
CID 134653257
ethyl 2-[2-bromo-4-cyano-6-(hydroxymethyl)phenyl]acetate
CID 134638880

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-cyano-2-(difluoromethyl)-6-ethylphenyl]acetate?
The IUPAC name of ethyl 2-[4-cyano-2-(difluoromethyl)-6-ethylphenyl]acetate (CID 134614501) is ethyl 2-[4-cyano-2-(difluoromethyl)-6-ethylphenyl]acetate.
What is the SMILES notation for ethyl 2-[4-cyano-2-(difluoromethyl)-6-ethylphenyl]acetate?
The canonical SMILES for ethyl 2-[4-cyano-2-(difluoromethyl)-6-ethylphenyl]acetate is CCOC(=O)Cc1c(CC)cc(C#N)cc1C(F)F.
What is the InChIKey of ethyl 2-[4-cyano-2-(difluoromethyl)-6-ethylphenyl]acetate?
The InChIKey is CDMKULFNVJEGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO2/c1-3-10-5-9(8-17)6-12(14(15)16)11(10)7-13(18)19-4-2/h5-6,14H,3-4,7H2,1-2H3.
What are the key properties of ethyl 2-[4-cyano-2-(difluoromethyl)-6-ethylphenyl]acetate?
ethyl 2-[4-cyano-2-(difluoromethyl)-6-ethylphenyl]acetate has a molecular weight of 267.27 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-cyano-2-(difluoromethyl)-6-ethylphenyl]acetate is sourced from PubChem (CID 134614501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).