ethyl 2-[4-cyano-2-(difluoromethyl)-5-formylphenyl]acetate

C13H11F2NO3 — CID 134654019

IUPACethyl 2-[4-cyano-2-(difluoromethyl)-5-formylphenyl]acetate
SMILESCCOC(=O)Cc1cc(C=O)c(C#N)cc1C(F)F
InChIInChI=1S/C13H11F2NO3/c1-2-19-12(18)5-8-3-10(7-17)9(6-16)4-11(8)13(14)15/h3-4,7,13H,2,5H2,1H3
InChIKeyJWCCMUBFPYRQGW-UHFFFAOYSA-N
MW267.23 g/mol
LogP2.41
Rot. Bonds5

About ethyl 2-[4-cyano-2-(difluoromethyl)-5-formylphenyl]acetate

ethyl 2-[4-cyano-2-(difluoromethyl)-5-formylphenyl]acetate (PubChem CID 134654019) has the molecular formula C13H11F2NO3 and a molecular weight of 267.23 g/mol. Its IUPAC name is ethyl 2-[4-cyano-2-(difluoromethyl)-5-formylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-cyano-2-(difluoromethyl)-5-formylphenyl]acetate
PubChem CID134654019
Molecular FormulaC13H11F2NO3
Molecular Weight267.23 g/mol
Exact Mass267.07
IUPAC Nameethyl 2-[4-cyano-2-(difluoromethyl)-5-formylphenyl]acetate
SMILESCCOC(=O)Cc1cc(C=O)c(C#N)cc1C(F)F
InChIInChI=1S/C13H11F2NO3/c1-2-19-12(18)5-8-3-10(7-17)9(6-16)4-11(8)13(14)15/h3-4,7,13H,2,5H2,1H3
InChIKeyJWCCMUBFPYRQGW-UHFFFAOYSA-N
XLogP2.41
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.23
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-cyano-2-(difluoromethyl)-5-ethylphenyl]acetate
CID 134614503
ethyl 2-[4-cyano-2-(difluoromethyl)-5-iodophenyl]acetate
CID 134655241
ethyl 2-[5-cyano-2-(difluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]acetate
CID 134655230
ethyl 2-[2-cyano-4-(difluoromethyl)-5-methoxyphenyl]acetate
CID 134654815
ethyl 2-[4-cyano-5-(difluoromethoxy)-2-formylphenyl]acetate
CID 134653807
ethyl 2-[2-cyano-5-(difluoromethyl)-4-hydroxyphenyl]acetate
CID 134654491
ethyl 2-[2-cyano-4-(difluoromethyl)-5-nitrophenyl]acetate
CID 134653703
ethyl 2-[3-cyano-5-(difluoromethyl)-6-fluoro-2-pyridinyl]acetate
CID 134686580
ethyl 2-[3-cyano-5-(difluoromethyl)-4-(trifluoromethyl)phenyl]acetate
CID 134654811
ethyl 2-[2-cyano-6-formyl-4-(trifluoromethoxy)phenyl]acetate
CID 134654296
ethyl 2-[3-cyano-5-(difluoromethyl)-2-sulfanylphenyl]acetate
CID 134654015
ethyl 2-[5-cyano-3-(difluoromethyl)-2-hydroxyphenyl]acetate
CID 134654835

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-cyano-2-(difluoromethyl)-5-formylphenyl]acetate?
The IUPAC name of ethyl 2-[4-cyano-2-(difluoromethyl)-5-formylphenyl]acetate (CID 134654019) is ethyl 2-[4-cyano-2-(difluoromethyl)-5-formylphenyl]acetate.
What is the SMILES notation for ethyl 2-[4-cyano-2-(difluoromethyl)-5-formylphenyl]acetate?
The canonical SMILES for ethyl 2-[4-cyano-2-(difluoromethyl)-5-formylphenyl]acetate is CCOC(=O)Cc1cc(C=O)c(C#N)cc1C(F)F.
What is the InChIKey of ethyl 2-[4-cyano-2-(difluoromethyl)-5-formylphenyl]acetate?
The InChIKey is JWCCMUBFPYRQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NO3/c1-2-19-12(18)5-8-3-10(7-17)9(6-16)4-11(8)13(14)15/h3-4,7,13H,2,5H2,1H3.
What are the key properties of ethyl 2-[4-cyano-2-(difluoromethyl)-5-formylphenyl]acetate?
ethyl 2-[4-cyano-2-(difluoromethyl)-5-formylphenyl]acetate has a molecular weight of 267.23 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-cyano-2-(difluoromethyl)-5-formylphenyl]acetate is sourced from PubChem (CID 134654019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).