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

C14H15F2NO2 — CID 134614971

IUPACethyl 2-[2-cyano-5-(difluoromethyl)-3-ethylphenyl]acetate
SMILESCCOC(=O)Cc1cc(C(F)F)cc(CC)c1C#N
InChIInChI=1S/C14H15F2NO2/c1-3-9-5-11(14(15)16)6-10(12(9)8-17)7-13(18)19-4-2/h5-6,14H,3-4,7H2,1-2H3
InChIKeyPSTOSYZDYLXSJX-UHFFFAOYSA-N
MW267.27 g/mol
LogP3.16
Rot. Bonds5

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

ethyl 2-[2-cyano-5-(difluoromethyl)-3-ethylphenyl]acetate (PubChem CID 134614971) has the molecular formula C14H15F2NO2 and a molecular weight of 267.27 g/mol. Its IUPAC name is ethyl 2-[2-cyano-5-(difluoromethyl)-3-ethylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-cyano-5-(difluoromethyl)-3-ethylphenyl]acetate
PubChem CID134614971
Molecular FormulaC14H15F2NO2
Molecular Weight267.27 g/mol
Exact Mass267.11
IUPAC Nameethyl 2-[2-cyano-5-(difluoromethyl)-3-ethylphenyl]acetate
SMILESCCOC(=O)Cc1cc(C(F)F)cc(CC)c1C#N
InChIInChI=1S/C14H15F2NO2/c1-3-9-5-11(14(15)16)6-10(12(9)8-17)7-13(18)19-4-2/h5-6,14H,3-4,7H2,1-2H3
InChIKeyPSTOSYZDYLXSJX-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-[3-cyano-5-(difluoromethyl)-2-sulfanylphenyl]acetate
CID 134654015
ethyl 2-[2-cyano-4-(difluoromethyl)-6-(hydroxymethyl)phenyl]acetate
CID 134655251
ethyl 2-[4-cyano-2-(difluoromethyl)-5-ethylphenyl]acetate
CID 134614503
ethyl 2-[2-cyano-5-(difluoromethoxy)-3-(hydroxymethyl)phenyl]acetate
CID 134654550
ethyl 2-[2-cyano-3-(difluoromethyl)-5-(trifluoromethyl)phenyl]acetate
CID 134654799
ethyl 2-[2-cyano-5-(difluoromethyl)-4-hydroxyphenyl]acetate
CID 134654491
ethyl 2-[2-bromo-3-cyano-4-(difluoromethyl)phenyl]acetate
CID 134652452
ethyl 2-[2-cyano-4-(difluoromethyl)-6-(trifluoromethylsulfanyl)phenyl]acetate
CID 134655558
ethyl 2-[2-cyano-3-(difluoromethoxy)-5-hydroxyphenyl]acetate
CID 134654612
ethyl 2-[2-(bromomethyl)-3-cyano-6-(difluoromethyl)-4-pyridinyl]acetate
CID 133106708
ethyl 2-[2-cyano-3-(difluoromethyl)-4-fluorophenyl]acetate
CID 134654457
ethyl 2-[2-cyano-5-ethyl-3-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653670

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-cyano-5-(difluoromethyl)-3-ethylphenyl]acetate?
The IUPAC name of ethyl 2-[2-cyano-5-(difluoromethyl)-3-ethylphenyl]acetate (CID 134614971) is ethyl 2-[2-cyano-5-(difluoromethyl)-3-ethylphenyl]acetate.
What is the SMILES notation for ethyl 2-[2-cyano-5-(difluoromethyl)-3-ethylphenyl]acetate?
The canonical SMILES for ethyl 2-[2-cyano-5-(difluoromethyl)-3-ethylphenyl]acetate is CCOC(=O)Cc1cc(C(F)F)cc(CC)c1C#N.
What is the InChIKey of ethyl 2-[2-cyano-5-(difluoromethyl)-3-ethylphenyl]acetate?
The InChIKey is PSTOSYZDYLXSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO2/c1-3-9-5-11(14(15)16)6-10(12(9)8-17)7-13(18)19-4-2/h5-6,14H,3-4,7H2,1-2H3.
What are the key properties of ethyl 2-[2-cyano-5-(difluoromethyl)-3-ethylphenyl]acetate?
ethyl 2-[2-cyano-5-(difluoromethyl)-3-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-[2-cyano-5-(difluoromethyl)-3-ethylphenyl]acetate is sourced from PubChem (CID 134614971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).