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

C13H10F5NO2 — CID 134654799

IUPACethyl 2-[2-cyano-3-(difluoromethyl)-5-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(C(F)(F)F)cc(C(F)F)c1C#N
InChIInChI=1S/C13H10F5NO2/c1-2-21-11(20)4-7-3-8(13(16,17)18)5-9(12(14)15)10(7)6-19/h3,5,12H,2,4H2,1H3
InChIKeyIEMATNVGFYJHAZ-UHFFFAOYSA-N
MW307.22 g/mol
LogP3.62
Rot. Bonds4

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

ethyl 2-[2-cyano-3-(difluoromethyl)-5-(trifluoromethyl)phenyl]acetate (PubChem CID 134654799) has the molecular formula C13H10F5NO2 and a molecular weight of 307.22 g/mol. Its IUPAC name is ethyl 2-[2-cyano-3-(difluoromethyl)-5-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-cyano-3-(difluoromethyl)-5-(trifluoromethyl)phenyl]acetate
PubChem CID134654799
Molecular FormulaC13H10F5NO2
Molecular Weight307.22 g/mol
Exact Mass307.06
IUPAC Nameethyl 2-[2-cyano-3-(difluoromethyl)-5-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(C(F)(F)F)cc(C(F)F)c1C#N
InChIInChI=1S/C13H10F5NO2/c1-2-21-11(20)4-7-3-8(13(16,17)18)5-9(12(14)15)10(7)6-19/h3,5,12H,2,4H2,1H3
InChIKeyIEMATNVGFYJHAZ-UHFFFAOYSA-N
XLogP3.62
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.22
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[2-cyano-5-(difluoromethyl)-3-ethylphenyl]acetate
CID 134614971
ethyl 2-[4-cyano-3-(difluoromethyl)-5-iodophenyl]acetate
CID 134653725
ethyl 2-[3-cyano-2-hydroxy-5-(trifluoromethyl)phenyl]acetate
CID 134655340
ethyl 2-[2-chloro-3-cyano-5-(trifluoromethyl)phenyl]acetate
CID 134653331
ethyl 2-[2-bromo-3-cyano-4-(difluoromethyl)phenyl]acetate
CID 134652452
ethyl 2-[3-cyano-5-(difluoromethyl)-4-(trifluoromethyl)phenyl]acetate
CID 134654811
ethyl 2-[2-cyano-6-sulfanyl-4-(trifluoromethyl)phenyl]acetate
CID 134654176
ethyl 2-[4-cyano-2-(difluoromethyl)-5-ethylphenyl]acetate
CID 134614503
ethyl 2-[2-cyano-5-(difluoromethyl)-4-hydroxyphenyl]acetate
CID 134654491
ethyl 2-[5-cyano-3-(difluoromethyl)-2-hydroxyphenyl]acetate
CID 134654835
ethyl 2-[2-cyano-5-sulfanyl-3-(trifluoromethyl)phenyl]acetate
CID 134654174
ethyl 2-[3-cyano-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetate
CID 134684068

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-cyano-3-(difluoromethyl)-5-(trifluoromethyl)phenyl]acetate?
The IUPAC name of ethyl 2-[2-cyano-3-(difluoromethyl)-5-(trifluoromethyl)phenyl]acetate (CID 134654799) is ethyl 2-[2-cyano-3-(difluoromethyl)-5-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-cyano-3-(difluoromethyl)-5-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[2-cyano-3-(difluoromethyl)-5-(trifluoromethyl)phenyl]acetate is CCOC(=O)Cc1cc(C(F)(F)F)cc(C(F)F)c1C#N.
What is the InChIKey of ethyl 2-[2-cyano-3-(difluoromethyl)-5-(trifluoromethyl)phenyl]acetate?
The InChIKey is IEMATNVGFYJHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F5NO2/c1-2-21-11(20)4-7-3-8(13(16,17)18)5-9(12(14)15)10(7)6-19/h3,5,12H,2,4H2,1H3.
What are the key properties of ethyl 2-[2-cyano-3-(difluoromethyl)-5-(trifluoromethyl)phenyl]acetate?
ethyl 2-[2-cyano-3-(difluoromethyl)-5-(trifluoromethyl)phenyl]acetate has a molecular weight of 307.22 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-cyano-3-(difluoromethyl)-5-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 134654799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).