ethyl 2-[5-cyano-2-(difluoromethyl)-3-methylphenyl]acetate

C13H13F2NO2 — CID 134633590

IUPACethyl 2-[5-cyano-2-(difluoromethyl)-3-methylphenyl]acetate
SMILESCCOC(=O)Cc1cc(C#N)cc(C)c1C(F)F
InChIInChI=1S/C13H13F2NO2/c1-3-18-11(17)6-10-5-9(7-16)4-8(2)12(10)13(14)15/h4-5,13H,3,6H2,1-2H3
InChIKeyKIXURBVDSJHHEB-UHFFFAOYSA-N
MW253.25 g/mol
LogP2.91
Rot. Bonds4

About ethyl 2-[5-cyano-2-(difluoromethyl)-3-methylphenyl]acetate

ethyl 2-[5-cyano-2-(difluoromethyl)-3-methylphenyl]acetate (PubChem CID 134633590) has the molecular formula C13H13F2NO2 and a molecular weight of 253.25 g/mol. Its IUPAC name is ethyl 2-[5-cyano-2-(difluoromethyl)-3-methylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-cyano-2-(difluoromethyl)-3-methylphenyl]acetate
PubChem CID134633590
Molecular FormulaC13H13F2NO2
Molecular Weight253.25 g/mol
Exact Mass253.09
IUPAC Nameethyl 2-[5-cyano-2-(difluoromethyl)-3-methylphenyl]acetate
SMILESCCOC(=O)Cc1cc(C#N)cc(C)c1C(F)F
InChIInChI=1S/C13H13F2NO2/c1-3-18-11(17)6-10-5-9(7-16)4-8(2)12(10)13(14)15/h4-5,13H,3,6H2,1-2H3
InChIKeyKIXURBVDSJHHEB-UHFFFAOYSA-N
XLogP2.91
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 ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(5-cyano-2-fluoro-3-methylphenyl)acetate
CID 134633593
ethyl 2-(2-chloro-5-cyano-3-methylphenyl)acetate
CID 134653257
ethyl 2-[5-cyano-3-(difluoromethyl)-2-hydroxyphenyl]acetate
CID 134654835
ethyl 2-[4-cyano-2-(difluoromethyl)-6-ethylphenyl]acetate
CID 134614501
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-[6-cyano-3-(difluoromethyl)-2-fluoro-4-pyridinyl]acetate
CID 171029685
ethyl 2-[5-cyano-2-(difluoromethoxy)-3-sulfanylphenyl]acetate
CID 134655734
ethyl 2-[3-cyano-2-(difluoromethyl)-5-nitrophenyl]acetate
CID 134654006
ethyl 2-(5-cyano-2-fluorophenyl)acetate
CID 134652042
ethyl 2-(5-cyano-2-methyl-3-sulfanylphenyl)acetate
CID 134614258
ethyl 2-[3-(chloromethyl)-5-cyano-2-hydroxyphenyl]acetate
CID 165345328

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-cyano-2-(difluoromethyl)-3-methylphenyl]acetate?
The IUPAC name of ethyl 2-[5-cyano-2-(difluoromethyl)-3-methylphenyl]acetate (CID 134633590) is ethyl 2-[5-cyano-2-(difluoromethyl)-3-methylphenyl]acetate.
What is the SMILES notation for ethyl 2-[5-cyano-2-(difluoromethyl)-3-methylphenyl]acetate?
The canonical SMILES for ethyl 2-[5-cyano-2-(difluoromethyl)-3-methylphenyl]acetate is CCOC(=O)Cc1cc(C#N)cc(C)c1C(F)F.
What is the InChIKey of ethyl 2-[5-cyano-2-(difluoromethyl)-3-methylphenyl]acetate?
The InChIKey is KIXURBVDSJHHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO2/c1-3-18-11(17)6-10-5-9(7-16)4-8(2)12(10)13(14)15/h4-5,13H,3,6H2,1-2H3.
What are the key properties of ethyl 2-[5-cyano-2-(difluoromethyl)-3-methylphenyl]acetate?
ethyl 2-[5-cyano-2-(difluoromethyl)-3-methylphenyl]acetate has a molecular weight of 253.25 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-cyano-2-(difluoromethyl)-3-methylphenyl]acetate is sourced from PubChem (CID 134633590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).